ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate

C18H22O4 — CID 85249098

IUPACethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(CC(C)=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C18H22O4/c1-3-22-17(21)18(11-7-10-16(18)20)15(12-13(2)19)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3
InChIKeyKPWNRTNYSOLQOE-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate

ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate (PubChem CID 85249098) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
PubChem CID85249098
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(CC(C)=O)c2ccccc2)CCCC1=O
InChIInChI=1S/C18H22O4/c1-3-22-17(21)18(11-7-10-16(18)20)15(12-13(2)19)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3
InChIKeyKPWNRTNYSOLQOE-UHFFFAOYSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 246929
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
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CID 69090
Diethyl phenylmalonate
CID 66514
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl acetylphenylacetate
CID 95389
trans-3-(4-Phenylbutyl)-4-propyloxetan-2-one
CID 154724033
Ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)tetrahydrofuran-3-carboxylate
CID 5150250
Ethyl 2-benzoyl-5-oxohexanoate
CID 10999860
6-(3-isopropylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 10471727
6-Cyclopentyl-6-[2-(4-isopropylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16076105
6-(3-ethylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076108

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate (CID 85249098) is ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate is CCOC(=O)C1(C(CC(C)=O)c2ccccc2)CCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate?
The InChIKey is KPWNRTNYSOLQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-3-22-17(21)18(11-7-10-16(18)20)15(12-13(2)19)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3.
What are the key properties of ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate?
ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 85249098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).