Identification

PhytoHub ID
PHUB000069
Name
Neral
Systematic Name
Not Available
Synonyms
  • Citral B
  • Citral-cis
CAS Number
Not Available
Average Mass
152.237
Monoisotopic Mass
152.120115135
Chemical Formula
C10H16O
IUPAC Name
neral
InChI Key
WTEVQBCEXWBHNA-YFHOEESVSA-N
InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
SMILES
CC(C)=CCC\C(C)=C/C=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.00e-01 g/l
LogS (ALOGPS)
-2.58
LogP (ALOGPS)
3.37
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
17.07
Refractivity
50.12409999999999
Polarizability
18.534750089209293
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.056096067340819
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Acyclic monoterpenoids
Alternative Parent Names
["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
External Descriptor Annotations
["Acyclic monoterpenoids", "Linear monoterpenes", "enal", "monoterpenoid"]
Substituent Names
["Acyclic monoterpenoid", "Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra

Record IDSourceDescriptionView
JP000122MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000123MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000133MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005516MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005517MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005732MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006591MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006607MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006682MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007544MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007545MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007631MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007632MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007723MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008696MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008697MassBankEI-B Spectrum - -, [M]+*View Spectra

Metabolism

No metabolism information available

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