ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate

C15H16Cl2O3 — CID 58954927

IUPACethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1=O
InChIInChI=1S/C15H16Cl2O3/c1-2-20-14(19)15(8-4-3-5-13(15)18)10-6-7-11(16)12(17)9-10/h6-7,9H,2-5,8H2,1H3
InChIKeyVUDTWTPENKPJEI-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.94
Rot. Bonds3

About ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 58954927) has the molecular formula C15H16Cl2O3 and a molecular weight of 315.20 g/mol. Its IUPAC name is ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
PubChem CID58954927
Molecular FormulaC15H16Cl2O3
Molecular Weight315.20 g/mol
Exact Mass314.05
IUPAC Nameethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1=O
InChIInChI=1S/C15H16Cl2O3/c1-2-20-14(19)15(8-4-3-5-13(15)18)10-6-7-11(16)12(17)9-10/h6-7,9H,2-5,8H2,1H3
InChIKeyVUDTWTPENKPJEI-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.94
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-chloro-3-fluorophenyl)-2-oxocyclohexane-1-carboxylate
CID 69305621
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
ethyl 1-(3,4-dimethoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 10085709
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 2-(3,4-dichlorophenyl)-3,3-dimethyloxirane-2-carboxylate
CID 10517514
2-(4-chloro-3-methylphenyl)-2-ethylcyclohexan-1-one
CID 126503281
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
CID 91327697
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-(2-methoxyphenyl)-2-oxocyclopentane-1-carboxylate
CID 13040813
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate (CID 58954927) is ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1=O.
What is the InChIKey of ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is VUDTWTPENKPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2O3/c1-2-20-14(19)15(8-4-3-5-13(15)18)10-6-7-11(16)12(17)9-10/h6-7,9H,2-5,8H2,1H3.
What are the key properties of ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 315.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 58954927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).