methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate

C21H38O3 — CID 91319160

IUPACmethyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate
SMILESCCC1OC1CCCCCCCCCCCCCC=CC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h16,18-20H,3-15,17H2,1-2H3
InChIKeyFWIDLEWOEYDPBW-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.96
Rot. Bonds16

About methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate

methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate (PubChem CID 91319160) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate.

Molecular Properties

Compound Namemethyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate
PubChem CID91319160
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namemethyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate
SMILESCCC1OC1CCCCCCCCCCCCCC=CC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h16,18-20H,3-15,17H2,1-2H3
InChIKeyFWIDLEWOEYDPBW-UHFFFAOYSA-N
XLogP5.96
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 16-(3-ethyloxiran-2-yl)hexadec-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 16-(3-ethyloxiran-2-yl)hexadec-2-enoate?
The IUPAC name of methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate (CID 91319160) is methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate.
What is the SMILES notation for methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate?
The canonical SMILES for methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate is CCC1OC1CCCCCCCCCCCCCC=CC(=O)OC.
What is the InChIKey of methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate?
The InChIKey is FWIDLEWOEYDPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-3-19-20(24-19)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(22)23-2/h16,18-20H,3-15,17H2,1-2H3.
What are the key properties of methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate?
methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate has a molecular weight of 338.53 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate is sourced from PubChem (CID 91319160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).