benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C17H20O4 — CID 85273287

IUPACbenzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CCC1(C(=O)OCc2ccccc2)CCCC1=O
InChIInChI=1S/C17H20O4/c1-13(18)9-11-17(10-5-8-15(17)19)16(20)21-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3
InChIKeyBGALHTNEOZJCMJ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.84
Rot. Bonds6

About benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 85273287) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID85273287
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namebenzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CCC1(C(=O)OCc2ccccc2)CCCC1=O
InChIInChI=1S/C17H20O4/c1-13(18)9-11-17(10-5-8-15(17)19)16(20)21-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3
InChIKeyBGALHTNEOZJCMJ-UHFFFAOYSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.84
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

Benzyl acetoacetate
CID 142266
Benzyl laurate
CID 8791
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246
Butanoic acid, 3-oxo-, 1-phenylethyl ester
CID 38515
Benzyl linoleate
CID 5368290
Benzyl palmitate
CID 13908925
Benzyl nonanoate
CID 80960
3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
Benzyl stearate
CID 79659

Frequently Asked Questions

What is the IUPAC name of benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 85273287) is benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is CC(=O)CCC1(C(=O)OCc2ccccc2)CCCC1=O.
What is the InChIKey of benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is BGALHTNEOZJCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-13(18)9-11-17(10-5-8-15(17)19)16(20)21-12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 85273287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).