cyclohexane-1,2-dicarboxylic acid;diphenylmethanone

C21H22O5 — CID 175435053

IUPACcyclohexane-1,2-dicarboxylic acid;diphenylmethanone
SMILESO=C(O)C1CCCCC1C(=O)O.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C8H12O4/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyMLBAAAHEVSCUHA-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.88
Rot. Bonds4

About cyclohexane-1,2-dicarboxylic acid;diphenylmethanone

cyclohexane-1,2-dicarboxylic acid;diphenylmethanone (PubChem CID 175435053) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is cyclohexane-1,2-dicarboxylic acid;diphenylmethanone.

Molecular Properties

Compound Namecyclohexane-1,2-dicarboxylic acid;diphenylmethanone
PubChem CID175435053
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namecyclohexane-1,2-dicarboxylic acid;diphenylmethanone
SMILESO=C(O)C1CCCCC1C(=O)O.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10O.C8H12O4/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyMLBAAAHEVSCUHA-UHFFFAOYSA-N
XLogP3.88
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cyclohexane-1,2-dicarboxylic acid;diphenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
diphenylmethanone
CID 3102
(2-methylcyclohexyl)-phenylmethanone
CID 13148606
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 24722440
2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
CID 78068369

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dicarboxylic acid;diphenylmethanone?
The IUPAC name of cyclohexane-1,2-dicarboxylic acid;diphenylmethanone (CID 175435053) is cyclohexane-1,2-dicarboxylic acid;diphenylmethanone.
What is the SMILES notation for cyclohexane-1,2-dicarboxylic acid;diphenylmethanone?
The canonical SMILES for cyclohexane-1,2-dicarboxylic acid;diphenylmethanone is O=C(O)C1CCCCC1C(=O)O.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of cyclohexane-1,2-dicarboxylic acid;diphenylmethanone?
The InChIKey is MLBAAAHEVSCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O.C8H12O4/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H;5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,2-dicarboxylic acid;diphenylmethanone?
cyclohexane-1,2-dicarboxylic acid;diphenylmethanone has a molecular weight of 354.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dicarboxylic acid;diphenylmethanone is sourced from PubChem (CID 175435053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).