4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione

C21H22O3 — CID 138982358

IUPAC4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione
SMILESCC(=O)C(C(C)=O)C(c1ccccc1)C(C)C(=O)c1ccccc1
InChIInChI=1S/C21H22O3/c1-14(21(24)18-12-8-5-9-13-18)19(17-10-6-4-7-11-17)20(15(2)22)16(3)23/h4-14,19-20H,1-3H3
InChIKeyDRTVKQNUIRLIRZ-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.08
Rot. Bonds7

About 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione

4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione (PubChem CID 138982358) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione.

Molecular Properties

Compound Name4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione
PubChem CID138982358
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione
SMILESCC(=O)C(C(C)=O)C(c1ccccc1)C(C)C(=O)c1ccccc1
InChIInChI=1S/C21H22O3/c1-14(21(24)18-12-8-5-9-13-18)19(17-10-6-4-7-11-17)20(15(2)22)16(3)23/h4-14,19-20H,1-3H3
InChIKeyDRTVKQNUIRLIRZ-UHFFFAOYSA-N
XLogP4.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-phenylbutanoic acid
CID 12561389
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
2-(1-cyclopropylethyl)-1-phenylbutane-1,3-dione
CID 118908365
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid
CID 71337340
3-oxo-2-[phenyl(sulfanyl)methyl]butanoic acid
CID 56995833
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione?
The IUPAC name of 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione (CID 138982358) is 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione.
What is the SMILES notation for 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione?
The canonical SMILES for 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione is CC(=O)C(C(C)=O)C(c1ccccc1)C(C)C(=O)c1ccccc1.
What is the InChIKey of 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione?
The InChIKey is DRTVKQNUIRLIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-14(21(24)18-12-8-5-9-13-18)19(17-10-6-4-7-11-17)20(15(2)22)16(3)23/h4-14,19-20H,1-3H3.
What are the key properties of 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione?
4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione has a molecular weight of 322.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyl-1,3-diphenylhexane-1,5-dione is sourced from PubChem (CID 138982358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).