(9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid

C18H30O3 — CID 131751107

IUPAC(9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
SMILESCCC1OC1C/C=C\C/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10-
InChIKeyHKSDVVJONLXYKL-ZFILXNNPSA-N
MW294.44 g/mol
LogP4.87
Rot. Bonds13

About (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid

(9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid (PubChem CID 131751107) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
PubChem CID131751107
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid
SMILESCCC1OC1C/C=C\C/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10-
InChIKeyHKSDVVJONLXYKL-ZFILXNNPSA-N
XLogP4.87
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Ricinoleic Acid
CID 643684
Methyl Ricinoleate
CID 5354133
Vernolic acid
CID 5356421
Potassium Ricinoleate
CID 23716429
Vernolate
CID 25246088
Glyceryl Ricinoleate
CID 6433266
Methyl acetyl ricinoleate
CID 5354176
5,6-Eet
CID 5283202
14,15-epoxy-5Z,8Z,11Z-eicosatrienoic acid
CID 5283205
9(10)-EpOME
CID 6246154
Sodium Ricinoleate
CID 23687338
Butyl ricinoleate
CID 5354175

Frequently Asked Questions

What is the IUPAC name of (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid?
The IUPAC name of (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid (CID 131751107) is (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid.
What is the SMILES notation for (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid?
The canonical SMILES for (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid is CCC1OC1C/C=C\C/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid?
The InChIKey is HKSDVVJONLXYKL-ZFILXNNPSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10-.
What are the key properties of (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid?
(9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid has a molecular weight of 294.44 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid is sourced from PubChem (CID 131751107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).