methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate

C20H36O3 — CID 14257120

IUPACmethyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate
SMILESCCCCCCCCCCCC/C=C\C1OC1CCC(=O)OC
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22-2/h14-15,18-19H,3-13,16-17H2,1-2H3/b15-14-
InChIKeyBCDCUJQZVAGFCQ-PFONDFGASA-N
MW324.51 g/mol
LogP5.57
Rot. Bonds15

About methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate

methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate (PubChem CID 14257120) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate
PubChem CID14257120
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Namemethyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate
SMILESCCCCCCCCCCCC/C=C\C1OC1CCC(=O)OC
InChIInChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22-2/h14-15,18-19H,3-13,16-17H2,1-2H3/b15-14-
InChIKeyBCDCUJQZVAGFCQ-PFONDFGASA-N
XLogP5.57
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.57
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 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate?
The IUPAC name of methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate (CID 14257120) is methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate is CCCCCCCCCCCC/C=C\C1OC1CCC(=O)OC.
What is the InChIKey of methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate?
The InChIKey is BCDCUJQZVAGFCQ-PFONDFGASA-N. The full InChI is InChI=1S/C20H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22-2/h14-15,18-19H,3-13,16-17H2,1-2H3/b15-14-.
What are the key properties of methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate?
methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate has a molecular weight of 324.51 g/mol, XLogP of 5.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(Z)-tetradec-1-enyl]oxiran-2-yl]propanoate is sourced from PubChem (CID 14257120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).