methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate

C19H31BrO3 — CID 11211384

IUPACmethyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate
SMILESCC/C=C\C/C(Br)=C/CCC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H31BrO3/c1-3-4-8-12-17(20)13-11-15-18(21)14-9-6-5-7-10-16-19(22)23-2/h4,8,13H,3,5-7,9-12,14-16H2,1-2H3/b8-4-,17-13-
InChIKeyBJKOMHBYXKKCEC-FHEUVEDYSA-N
MW387.36 g/mol
LogP5.87
Rot. Bonds14

About methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate

methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate (PubChem CID 11211384) has the molecular formula C19H31BrO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate.

Molecular Properties

Compound Namemethyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate
PubChem CID11211384
Molecular FormulaC19H31BrO3
Molecular Weight387.36 g/mol
Exact Mass386.15
IUPAC Namemethyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate
SMILESCC/C=C\C/C(Br)=C/CCC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H31BrO3/c1-3-4-8-12-17(20)13-11-15-18(21)14-9-6-5-7-10-16-19(22)23-2/h4,8,13H,3,5-7,9-12,14-16H2,1-2H3/b8-4-,17-13-
InChIKeyBJKOMHBYXKKCEC-FHEUVEDYSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-octadec-15-enoate
CID 12963319
dimethyl 9-oxooctadecanedioate
CID 544455
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl 7-oxoicosanoate
CID 86186885
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
methyl dodeca-6,9-dienoate
CID 123311078
dimethyl (E)-non-3-enedioate
CID 14690983
methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate
CID 87293590
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579

Frequently Asked Questions

What is the IUPAC name of methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate?
The IUPAC name of methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate (CID 11211384) is methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate.
What is the SMILES notation for methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate?
The canonical SMILES for methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate is CC/C=C\C/C(Br)=C/CCC(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate?
The InChIKey is BJKOMHBYXKKCEC-FHEUVEDYSA-N. The full InChI is InChI=1S/C19H31BrO3/c1-3-4-8-12-17(20)13-11-15-18(21)14-9-6-5-7-10-16-19(22)23-2/h4,8,13H,3,5-7,9-12,14-16H2,1-2H3/b8-4-,17-13-.
What are the key properties of methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate?
methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate has a molecular weight of 387.36 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12Z,15Z)-13-bromo-9-oxooctadeca-12,15-dienoate is sourced from PubChem (CID 11211384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).