ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate

C17H24O3 — CID 12932117

IUPACethyl 2-(6-phenylhexyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCc2ccccc2)CO1
InChIInChI=1S/C17H24O3/c1-2-19-16(18)17(14-20-17)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12H,2-4,6,9-10,13-14H2,1H3
InChIKeyGBSVSYCJNXLAIH-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.51
Rot. Bonds9

About ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate

ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate (PubChem CID 12932117) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(6-phenylhexyl)oxirane-2-carboxylate
PubChem CID12932117
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 2-(6-phenylhexyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCc2ccccc2)CO1
InChIInChI=1S/C17H24O3/c1-2-19-16(18)17(14-20-17)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12H,2-4,6,9-10,13-14H2,1H3
InChIKeyGBSVSYCJNXLAIH-UHFFFAOYSA-N
XLogP3.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.51
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-(6-phenylhexyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate (CID 12932117) is ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate is CCOC(=O)C1(CCCCCCc2ccccc2)CO1.
What is the InChIKey of ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate?
The InChIKey is GBSVSYCJNXLAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-19-16(18)17(14-20-17)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12H,2-4,6,9-10,13-14H2,1H3.
What are the key properties of ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate?
ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-phenylhexyl)oxirane-2-carboxylate is sourced from PubChem (CID 12932117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).