ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate

C16H20O3 — CID 10445323

IUPACethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O3/c1-2-19-15(18)16(11-7-6-10-14(16)17)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyUGMXSKJAFNGZDB-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.92
Rot. Bonds4

About ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate

ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate (PubChem CID 10445323) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
PubChem CID10445323
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nameethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O3/c1-2-19-15(18)16(11-7-6-10-14(16)17)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyUGMXSKJAFNGZDB-UHFFFAOYSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
ethyl 1-[(3-fluorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574688
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl (3R)-3-benzyl-2-sulfanylidenepiperidine-3-carboxylate
CID 10755015
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574765

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate (CID 10445323) is ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCCC1=O.
What is the InChIKey of ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is UGMXSKJAFNGZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-19-15(18)16(11-7-6-10-14(16)17)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate?
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10445323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).