3,7-Dimethyl-7-decaen-1,10-dioic acid
Showing entry for 3,7-Dimethyl-7-decaen-1,10-dioic acid
Identification
- PhytoHub ID
- PHUB000937
- Name
- 3,7-Dimethyl-7-decaen-1,10-dioic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 228.288
- Monoisotopic Mass
- 228.136159124
- Chemical Formula
- C12H20O4
- IUPAC Name
- (3E)-4,8-dimethyldec-3-enedioic acid
- InChI Key
- FNRNRFWWJJZSTN-RMKNXTFCSA-N
- InChI Identifier
InChI=1S/C12H20O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)(H,15,16)/b9-6+
- SMILES
CC(CCC\C(C)=C\CC(O)=O)CC(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.44e-01 g/l
- LogS (ALOGPS)
- -2.71
- LogP (ALOGPS)
- 2.15
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 8
- Polar Surface Area
- 74.6
- Refractivity
- 61.0902
- Polarizability
- 25.297970930792374
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- 4.714898923114915
External Links
- PubChem
- 101699765
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Farnesol | Terpenoids | Sesquiterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Farnesol | Apple | Fruit, Pomes | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Farnesol | 3,7-Dimethyl-7-decaen-1,10-dioic acid | rat | urine | C12H20O4 | 228.136159124 | Publications |
3,7-Dimethyl-7-decaen-1,10-dioic acid