methyl octadeca-9,12-dien-6-ynoate

C19H30O2 — CID 162888399

IUPACmethyl octadeca-9,12-dien-6-ynoate
SMILESCCCCCC=CCC=CCC#CCCCCC(=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/h7-8,10-11H,3-6,9,12,15-18H2,1-2H3
InChIKeyJHZCBOBQULICBU-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.20
Rot. Bonds11

About methyl octadeca-9,12-dien-6-ynoate

methyl octadeca-9,12-dien-6-ynoate (PubChem CID 162888399) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl octadeca-9,12-dien-6-ynoate.

Molecular Properties

Compound Namemethyl octadeca-9,12-dien-6-ynoate
PubChem CID162888399
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namemethyl octadeca-9,12-dien-6-ynoate
SMILESCCCCCC=CCC=CCC#CCCCCC(=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/h7-8,10-11H,3-6,9,12,15-18H2,1-2H3
InChIKeyJHZCBOBQULICBU-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl octadeca-9,12-dien-6-ynoate?
The IUPAC name of methyl octadeca-9,12-dien-6-ynoate (CID 162888399) is methyl octadeca-9,12-dien-6-ynoate.
What is the SMILES notation for methyl octadeca-9,12-dien-6-ynoate?
The canonical SMILES for methyl octadeca-9,12-dien-6-ynoate is CCCCCC=CCC=CCC#CCCCCC(=O)OC.
What is the InChIKey of methyl octadeca-9,12-dien-6-ynoate?
The InChIKey is JHZCBOBQULICBU-UHFFFAOYSA-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/h7-8,10-11H,3-6,9,12,15-18H2,1-2H3.
What are the key properties of methyl octadeca-9,12-dien-6-ynoate?
methyl octadeca-9,12-dien-6-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 octadeca-9,12-dien-6-ynoate is sourced from PubChem (CID 162888399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).