diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate

C20H26O5 — CID 604583

IUPACdiethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C20H26O5/c1-3-24-19(22)18(20(23)25-4-2)17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)21/h5-7,10-11,15,17-18H,3-4,8-9,12-13H2,1-2H3
InChIKeyXDPMGXBLENAVEC-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.27
Rot. Bonds7

About diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate

diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate (PubChem CID 604583) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate
PubChem CID604583
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namediethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)C1CCCCC1=O
InChIInChI=1S/C20H26O5/c1-3-24-19(22)18(20(23)25-4-2)17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)21/h5-7,10-11,15,17-18H,3-4,8-9,12-13H2,1-2H3
InChIKeyXDPMGXBLENAVEC-UHFFFAOYSA-N
XLogP3.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.27
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

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
1,3-Diethyl 4-hydroxy-4-methyl-6-oxo-2-phenyl-1,3-cyclohexanedicarboxylate
CID 98466
Diethyl phenylmalonate
CID 66514
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Ethyl acetylphenylacetate
CID 95389
Ethyl diphenylacetate
CID 226748
3-Hydroxy-5-oxo-7-phenyl-heptanoic acid
CID 44303431

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate (CID 604583) is diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)C1CCCCC1=O.
What is the InChIKey of diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate?
The InChIKey is XDPMGXBLENAVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-3-24-19(22)18(20(23)25-4-2)17(14-10-6-5-7-11-14)15-12-8-9-13-16(15)21/h5-7,10-11,15,17-18H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate?
diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate has a molecular weight of 346.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-oxocyclohexyl)-phenylmethyl]propanedioate is sourced from PubChem (CID 604583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).