ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate

C15H20O3 — CID 12932116

IUPACethyl 2-(4-phenylbutyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCc2ccccc2)CO1
InChIInChI=1S/C15H20O3/c1-2-17-14(16)15(12-18-15)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyMCSXZQIOJBOPDJ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate

ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate (PubChem CID 12932116) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-phenylbutyl)oxirane-2-carboxylate
PubChem CID12932116
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-(4-phenylbutyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCc2ccccc2)CO1
InChIInChI=1S/C15H20O3/c1-2-17-14(16)15(12-18-15)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyMCSXZQIOJBOPDJ-UHFFFAOYSA-N
XLogP2.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate (CID 12932116) is ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate is CCOC(=O)C1(CCCCc2ccccc2)CO1.
What is the InChIKey of ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate?
The InChIKey is MCSXZQIOJBOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-17-14(16)15(12-18-15)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate?
ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenylbutyl)oxirane-2-carboxylate is sourced from PubChem (CID 12932116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).