ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate

C15H24O3 — CID 103574643

IUPACethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCCCC1=O
InChIInChI=1S/C15H24O3/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h12H,2-11H2,1H3
InChIKeyPRVXKBCVVVHLCZ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.26
Rot. Bonds3

About ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate

ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate (PubChem CID 103574643) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
PubChem CID103574643
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCCCC1=O
InChIInChI=1S/C15H24O3/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h12H,2-11H2,1H3
InChIKeyPRVXKBCVVVHLCZ-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.26
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

tert-butyl 1-cyclooctyl-2-oxocyclooctane-1-carboxylate
CID 153438182
1-cyclohexyl-2-oxocyclohexane-1-carboxylic acid
CID 103574854
ethyl (3aR,6aR)-3-oxo-1,2,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 131857680
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl tricyclo[5.2.1.02,6]dec-6-ene-2-carboxylate
CID 22179214

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate (CID 103574643) is ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(C2CCCCC2)CCCCC1=O.
What is the InChIKey of ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is PRVXKBCVVVHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h12H,2-11H2,1H3.
What are the key properties of ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate?
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 252.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 103574643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).