methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate

C19H32O3 — CID 10244902

IUPACmethyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate
SMILESCC/C=C\CC(O)/C=C/C=C\CCCCCCC[14C](=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h4,8,10,12-13,16,18,20H,3,5-7,9,11,14-15,17H2,1-2H3/b10-8-,12-4-,16-13+/i19+2
InChIKeyJMEPYUAUPCWTSQ-MXNDRRRHSA-N
MW310.45 g/mol
LogP4.72
Rot. Bonds13

About methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate

methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate (PubChem CID 10244902) has the molecular formula C19H32O3 and a molecular weight of 310.45 g/mol. Its IUPAC name is methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate.

Molecular Properties

Compound Namemethyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate
PubChem CID10244902
Molecular FormulaC19H32O3
Molecular Weight310.45 g/mol
Exact Mass310.24
IUPAC Namemethyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate
SMILESCC/C=C\CC(O)/C=C/C=C\CCCCCCC[14C](=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h4,8,10,12-13,16,18,20H,3,5-7,9,11,14-15,17H2,1-2H3/b10-8-,12-4-,16-13+/i19+2
InChIKeyJMEPYUAUPCWTSQ-MXNDRRRHSA-N
XLogP4.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
CID 10448018
(9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 10469728
(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoic acid
CID 22041877
methyl (14Z,17Z,20Z,23Z,25E,27S,29Z)-27-hydroxydotriaconta-14,17,20,23,25,29-hexaenoate
CID 153310865
methyl (16Z,19Z,22Z,25Z,27E,29S,31Z)-29-hydroxytetratriaconta-16,19,22,25,27,31-hexaenoate
CID 153310868
(3Z,6Z,10Z,12Z)-octadeca-3,6,10,12-tetraen-9-ol
CID 91320303
[(2R)-2-hydroxy-3-tridecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003110
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
CID 157003272
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] nonadecanoate
CID 157004313
[(2S)-2-hydroxy-3-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] icosanoate
CID 157004521
(10R)-10-hydroxydocosa-7,11,13,16,19-pentaenoic acid
CID 71446611
(8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-8,11,13,17-tetraenoic acid
CID 118042403

Frequently Asked Questions

What is the IUPAC name of methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate?
The IUPAC name of methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate (CID 10244902) is methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate.
What is the SMILES notation for methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate?
The canonical SMILES for methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate is CC/C=C\CC(O)/C=C/C=C\CCCCCCC[14C](=O)OC.
What is the InChIKey of methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate?
The InChIKey is JMEPYUAUPCWTSQ-MXNDRRRHSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h4,8,10,12-13,16,18,20H,3,5-7,9,11,14-15,17H2,1-2H3/b10-8-,12-4-,16-13+/i19+2.
What are the key properties of methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate?
methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate has a molecular weight of 310.45 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9Z,11E,15Z)-13-hydroxy(114C)octadeca-9,11,15-trienoate is sourced from PubChem (CID 10244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).