5,5-dibenzoylcyclohexene-1-carbaldehyde

C21H18O3 — CID 90434385

IUPAC5,5-dibenzoylcyclohexene-1-carbaldehyde
SMILESO=CC1=CCCC(C(=O)c2ccccc2)(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H18O3/c22-15-16-8-7-13-21(14-16,19(23)17-9-3-1-4-10-17)20(24)18-11-5-2-6-12-18/h1-6,8-12,15H,7,13-14H2
InChIKeyMFMMIGVUUXQNFZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.05
Rot. Bonds5

About 5,5-dibenzoylcyclohexene-1-carbaldehyde

5,5-dibenzoylcyclohexene-1-carbaldehyde (PubChem CID 90434385) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5,5-dibenzoylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name5,5-dibenzoylcyclohexene-1-carbaldehyde
PubChem CID90434385
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name5,5-dibenzoylcyclohexene-1-carbaldehyde
SMILESO=CC1=CCCC(C(=O)c2ccccc2)(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H18O3/c22-15-16-8-7-13-21(14-16,19(23)17-9-3-1-4-10-17)20(24)18-11-5-2-6-12-18/h1-6,8-12,15H,7,13-14H2
InChIKeyMFMMIGVUUXQNFZ-UHFFFAOYSA-N
XLogP4.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
CID 71567742
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
1-(4-phenylbenzoyl)cyclopropane-1-carboxylic acid
CID 116920972
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(5-formyl-3,6-dihydro-2H-pyridin-1-yl) benzoate
CID 54262535
(E)-1-(1-benzoylcyclopropyl)-3-(dimethylamino)prop-2-en-1-one
CID 102597166
[1-(aminomethyl)cyclobutyl]-phenylmethanone
CID 116600332
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
1,2-diphenylethane-1,2-dione;iron
CID 70488368
phenyl-(1-sulfanylcyclohexyl)methanone
CID 151401911
[(1S)-1-formyl-3,4-dimethylcyclohex-3-en-1-yl] benzoate
CID 132549778

Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzoylcyclohexene-1-carbaldehyde?
The IUPAC name of 5,5-dibenzoylcyclohexene-1-carbaldehyde (CID 90434385) is 5,5-dibenzoylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 5,5-dibenzoylcyclohexene-1-carbaldehyde?
The canonical SMILES for 5,5-dibenzoylcyclohexene-1-carbaldehyde is O=CC1=CCCC(C(=O)c2ccccc2)(C(=O)c2ccccc2)C1.
What is the InChIKey of 5,5-dibenzoylcyclohexene-1-carbaldehyde?
The InChIKey is MFMMIGVUUXQNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c22-15-16-8-7-13-21(14-16,19(23)17-9-3-1-4-10-17)20(24)18-11-5-2-6-12-18/h1-6,8-12,15H,7,13-14H2.
What are the key properties of 5,5-dibenzoylcyclohexene-1-carbaldehyde?
5,5-dibenzoylcyclohexene-1-carbaldehyde has a molecular weight of 318.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzoylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 90434385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).