methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate

C19H32O3 — CID 20839376

IUPACmethyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCC(=O)C(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h7-8,10-11H,3-6,9,12-17H2,1-2H3/b8-7-,11-10-
InChIKeyFSXKFOCCLPJYMK-NQLNTKRDSA-N
MW308.46 g/mol
LogP5.15
Rot. Bonds14

About methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate

methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate (PubChem CID 20839376) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate.

Molecular Properties

Compound Namemethyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate
PubChem CID20839376
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCC(=O)C(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h7-8,10-11H,3-6,9,12-17H2,1-2H3/b8-7-,11-10-
InChIKeyFSXKFOCCLPJYMK-NQLNTKRDSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Sodium Oleate
CID 23665730
Potassium Oleate
CID 23665571
Ethyl linolenate
CID 5367460
Oleic acid, ion(1-)
CID 5460221
Ethyl Linoleate
CID 5282184
Methyl Linolenate
CID 5319706
Decyl Oleate
CID 5363234
Methyl 9-undecenoate
CID 6435903

Frequently Asked Questions

What is the IUPAC name of methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate?
The IUPAC name of methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate (CID 20839376) is methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate.
What is the SMILES notation for methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate?
The canonical SMILES for methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate?
The InChIKey is FSXKFOCCLPJYMK-NQLNTKRDSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h7-8,10-11H,3-6,9,12-17H2,1-2H3/b8-7-,11-10-.
What are the key properties of methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate?
methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate has a molecular weight of 308.46 g/mol, XLogP of 5.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,12Z)-2-oxooctadeca-9,12-dienoate is sourced from PubChem (CID 20839376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).