methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate

C19H30O2 — CID 177446040

IUPACmethyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
SMILESCCCC/C=C/C=C\C#CCCCCCCCC(=O)OC
InChIInChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-9H,3-5,12-18H2,1-2H3/b7-6+,9-8-
InChIKeyJNBWBDNOQKAKHG-MUIOLIGRSA-N
MW290.45 g/mol
LogP5.20
Rot. Bonds11

About methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate

methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate (PubChem CID 177446040) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate.

Molecular Properties

Compound Namemethyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
PubChem CID177446040
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namemethyl (11Z,13E)-octadeca-11,13-dien-9-ynoate
SMILESCCCC/C=C/C=C\C#CCCCCCCCC(=O)OC
InChIInChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-9H,3-5,12-18H2,1-2H3/b7-6+,9-8-
InChIKeyJNBWBDNOQKAKHG-MUIOLIGRSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl hexadeca-8,10-dien-6,14-diynoate
CID 91509598
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl (E)-hexadec-11-enoate
CID 5364696
methyl octadec-9-ynoate
CID 534587
methyl octadec-5-en-7,9-diynoate
CID 72729837
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
methyl octadec-10-en-5-ynoate
CID 71365129

Frequently Asked Questions

What is the IUPAC name of methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate?
The IUPAC name of methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate (CID 177446040) is methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate.
What is the SMILES notation for methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate?
The canonical SMILES for methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate is CCCC/C=C/C=C\C#CCCCCCCCC(=O)OC.
What is the InChIKey of methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate?
The InChIKey is JNBWBDNOQKAKHG-MUIOLIGRSA-N. The full InChI is InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-9H,3-5,12-18H2,1-2H3/b7-6+,9-8-.
What are the key properties of methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate?
methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate has a molecular weight of 290.45 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11Z,13E)-octadeca-11,13-dien-9-ynoate is sourced from PubChem (CID 177446040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).