ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate

C19H28O3 — CID 12932119

IUPACethyl 2-(8-phenyloctyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCCCc2ccccc2)CO1
InChIInChI=1S/C19H28O3/c1-2-21-18(20)19(16-22-19)15-11-6-4-3-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,2-6,8,11-12,15-16H2,1H3
InChIKeySYCOZDCXZDKRFU-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.29
Rot. Bonds11

About ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate

ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate (PubChem CID 12932119) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(8-phenyloctyl)oxirane-2-carboxylate
PubChem CID12932119
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameethyl 2-(8-phenyloctyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CCCCCCCCc2ccccc2)CO1
InChIInChI=1S/C19H28O3/c1-2-21-18(20)19(16-22-19)15-11-6-4-3-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,2-6,8,11-12,15-16H2,1H3
InChIKeySYCOZDCXZDKRFU-UHFFFAOYSA-N
XLogP4.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.29
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-(8-phenyloctyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate (CID 12932119) is ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate is CCOC(=O)C1(CCCCCCCCc2ccccc2)CO1.
What is the InChIKey of ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate?
The InChIKey is SYCOZDCXZDKRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-2-21-18(20)19(16-22-19)15-11-6-4-3-5-8-12-17-13-9-7-10-14-17/h7,9-10,13-14H,2-6,8,11-12,15-16H2,1H3.
What are the key properties of ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate?
ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 4.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-phenyloctyl)oxirane-2-carboxylate is sourced from PubChem (CID 12932119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).