4-benzoyl-5-methylcyclohex-4-ene-1,3-dione

C14H12O3 — CID 22406349

IUPAC4-benzoyl-5-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(C(=O)c2ccccc2)C(=O)CC(=O)C1
InChIInChI=1S/C14H12O3/c1-9-7-11(15)8-12(16)13(9)14(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyYWVAMPGQVCAVCI-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.12
Rot. Bonds2

About 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione

4-benzoyl-5-methylcyclohex-4-ene-1,3-dione (PubChem CID 22406349) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-benzoyl-5-methylcyclohex-4-ene-1,3-dione
PubChem CID22406349
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name4-benzoyl-5-methylcyclohex-4-ene-1,3-dione
SMILESCC1=C(C(=O)c2ccccc2)C(=O)CC(=O)C1
InChIInChI=1S/C14H12O3/c1-9-7-11(15)8-12(16)13(9)14(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyYWVAMPGQVCAVCI-UHFFFAOYSA-N
XLogP2.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
3-methyl-4-phenylcyclopent-3-en-1-one
CID 58657939
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;ethane;toluene
CID 157406780
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
acetic acid;diphenylmethanone;hydrate
CID 161284686
2,2-dimethylpropane;diphenylmethanone
CID 159191976
(2,3-dimethyl-3H-inden-1-yl)-phenylmethanone
CID 102031725

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione (CID 22406349) is 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione is CC1=C(C(=O)c2ccccc2)C(=O)CC(=O)C1.
What is the InChIKey of 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione?
The InChIKey is YWVAMPGQVCAVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3/c1-9-7-11(15)8-12(16)13(9)14(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione?
4-benzoyl-5-methylcyclohex-4-ene-1,3-dione has a molecular weight of 228.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-methylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 22406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).