ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate

C14H16O2 — CID 155273719

IUPACethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1C=C1CCc1ccccc1
InChIInChI=1S/C14H16O2/c1-2-16-14(15)13-10-12(13)9-8-11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3
InChIKeyORNVBBXSIMPGNL-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate

ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate (PubChem CID 155273719) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate
PubChem CID155273719
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Nameethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1C=C1CCc1ccccc1
InChIInChI=1S/C14H16O2/c1-2-16-14(15)13-10-12(13)9-8-11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3
InChIKeyORNVBBXSIMPGNL-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 138975697
ethyl 3-benzyloxirane-2-carboxylate
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CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
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ethyl (1S,4R,5R)-4-benzyl-5-hydroxy-2,5-dimethylcyclopent-2-ene-1-carboxylate
CID 134964266
ethyl 3-phenylpropanoate;propanal
CID 90891703
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CID 16767504
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CID 2733848
butylbenzene;ethyl carbamate
CID 175305774
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
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CID 102218591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate (CID 155273719) is ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate is CCOC(=O)C1C=C1CCc1ccccc1.
What is the InChIKey of ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate?
The InChIKey is ORNVBBXSIMPGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-2-16-14(15)13-10-12(13)9-8-11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3.
What are the key properties of ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate?
ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylethyl)cycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 155273719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).