methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate

C19H30O3 — CID 144500076

IUPACmethyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)C(=O)OC
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyQMTSZJDTBKEJHD-YSTUJMKBSA-N
MW306.45 g/mol
LogP4.93
Rot. Bonds13

About methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate

methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate (PubChem CID 144500076) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate.

Molecular Properties

Compound Namemethyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate
PubChem CID144500076
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)C(=O)OC
InChIInChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10-
InChIKeyQMTSZJDTBKEJHD-YSTUJMKBSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate?
The IUPAC name of methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate (CID 144500076) is methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate.
What is the SMILES notation for methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate?
The canonical SMILES for methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate?
The InChIKey is QMTSZJDTBKEJHD-YSTUJMKBSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10-.
What are the key properties of methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate?
methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate has a molecular weight of 306.45 g/mol, XLogP of 4.93, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,12Z,15Z)-2-oxooctadeca-9,12,15-trienoate is sourced from PubChem (CID 144500076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).