diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate

C18H22O5 — CID 10757908

IUPACdiethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)CC1c1ccccc1
InChIInChI=1S/C18H22O5/c1-3-22-16(20)18(17(21)23-4-2)11-10-14(19)12-15(18)13-8-6-5-7-9-13/h5-9,15H,3-4,10-12H2,1-2H3
InChIKeyJECKPNAWXPNKFL-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.64
Rot. Bonds5

About diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate

diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate (PubChem CID 10757908) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
PubChem CID10757908
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namediethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)CC1c1ccccc1
InChIInChI=1S/C18H22O5/c1-3-22-16(20)18(17(21)23-4-2)11-10-14(19)12-15(18)13-8-6-5-7-9-13/h5-9,15H,3-4,10-12H2,1-2H3
InChIKeyJECKPNAWXPNKFL-UHFFFAOYSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
CID 135039689
diethyl 3-formyl-2-phenylcyclopentane-1,1-dicarboxylate
CID 72672577
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate
CID 11349630
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate
CID 139267150
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
cis-ethyl (1R,2R)-2-phenyl-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylate
CID 44557722
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522

Frequently Asked Questions

What is the IUPAC name of diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate (CID 10757908) is diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(=O)CC1c1ccccc1.
What is the InChIKey of diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate?
The InChIKey is JECKPNAWXPNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-22-16(20)18(17(21)23-4-2)11-10-14(19)12-15(18)13-8-6-5-7-9-13/h5-9,15H,3-4,10-12H2,1-2H3.
What are the key properties of diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate?
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 10757908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).