methyl heptadec-2-enoate

C18H34O2 — CID 71447229

IUPACmethyl heptadec-2-enoate
SMILESCCCCCCCCCCCCCCC=CC(=O)OC
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h16-17H,3-15H2,1-2H3
InChIKeyUBFGEEJWHSVIER-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.81
Rot. Bonds14

About methyl heptadec-2-enoate

methyl heptadec-2-enoate (PubChem CID 71447229) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is methyl heptadec-2-enoate.

Molecular Properties

Compound Namemethyl heptadec-2-enoate
PubChem CID71447229
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Namemethyl heptadec-2-enoate
SMILESCCCCCCCCCCCCCCC=CC(=O)OC
InChIInChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h16-17H,3-15H2,1-2H3
InChIKeyUBFGEEJWHSVIER-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl heptadec-2-enoate 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 heptadec-2-enoate?
The IUPAC name of methyl heptadec-2-enoate (CID 71447229) is methyl heptadec-2-enoate.
What is the SMILES notation for methyl heptadec-2-enoate?
The canonical SMILES for methyl heptadec-2-enoate is CCCCCCCCCCCCCCC=CC(=O)OC.
What is the InChIKey of methyl heptadec-2-enoate?
The InChIKey is UBFGEEJWHSVIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h16-17H,3-15H2,1-2H3.
What are the key properties of methyl heptadec-2-enoate?
methyl heptadec-2-enoate has a molecular weight of 282.47 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl heptadec-2-enoate is sourced from PubChem (CID 71447229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).