methyl octadeca-9,12,15-trien-6-ynoate

C19H28O2 — CID 163015177

IUPACmethyl octadeca-9,12,15-trien-6-ynoate
SMILESCCC=CCC=CCC=CCC#CCCCCC(=O)OC
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12,15-18H2,1-2H3
InChIKeyFEGFXBKBZCJHCW-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.97
Rot. Bonds10

About methyl octadeca-9,12,15-trien-6-ynoate

methyl octadeca-9,12,15-trien-6-ynoate (PubChem CID 163015177) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is methyl octadeca-9,12,15-trien-6-ynoate.

Molecular Properties

Compound Namemethyl octadeca-9,12,15-trien-6-ynoate
PubChem CID163015177
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Namemethyl octadeca-9,12,15-trien-6-ynoate
SMILESCCC=CCC=CCC=CCC#CCCCCC(=O)OC
InChIInChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12,15-18H2,1-2H3
InChIKeyFEGFXBKBZCJHCW-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.97
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'}

Analyze methyl octadeca-9,12,15-trien-6-ynoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl octadeca-9,12,15-trien-6-ynoate?
The IUPAC name of methyl octadeca-9,12,15-trien-6-ynoate (CID 163015177) is methyl octadeca-9,12,15-trien-6-ynoate.
What is the SMILES notation for methyl octadeca-9,12,15-trien-6-ynoate?
The canonical SMILES for methyl octadeca-9,12,15-trien-6-ynoate is CCC=CCC=CCC=CCC#CCCCCC(=O)OC.
What is the InChIKey of methyl octadeca-9,12,15-trien-6-ynoate?
The InChIKey is FEGFXBKBZCJHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12,15-18H2,1-2H3.
What are the key properties of methyl octadeca-9,12,15-trien-6-ynoate?
methyl octadeca-9,12,15-trien-6-ynoate has a molecular weight of 288.43 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadeca-9,12,15-trien-6-ynoate is sourced from PubChem (CID 163015177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).