methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate

C21H38O3 — CID 14211191

IUPACmethyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate
SMILESCCCCCCCCCCCC/C=C/C1OC1CCCC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h14,16,19-20H,3-13,15,17-18H2,1-2H3/b16-14+
InChIKeyAUENNZGAQPITSJ-JQIJEIRASA-N
MW338.53 g/mol
LogP5.96
Rot. Bonds16

About methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate

methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate (PubChem CID 14211191) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate
PubChem CID14211191
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Namemethyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate
SMILESCCCCCCCCCCCC/C=C/C1OC1CCCC(=O)OC
InChIInChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h14,16,19-20H,3-13,15,17-18H2,1-2H3/b16-14+
InChIKeyAUENNZGAQPITSJ-JQIJEIRASA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate (CID 14211191) is methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate is CCCCCCCCCCCC/C=C/C1OC1CCCC(=O)OC.
What is the InChIKey of methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate?
The InChIKey is AUENNZGAQPITSJ-JQIJEIRASA-N. The full InChI is InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h14,16,19-20H,3-13,15,17-18H2,1-2H3/b16-14+.
What are the key properties of methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate?
methyl 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate 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 4-[3-[(E)-tetradec-1-enyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 14211191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).