6-(4-methylphenyl)-4,6-dioxohexanal

C13H14O3 — CID 101168302

IUPAC6-(4-methylphenyl)-4,6-dioxohexanal
SMILESCc1ccc(C(=O)CC(=O)CCC=O)cc1
InChIInChI=1S/C13H14O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-8H,2-3,9H2,1H3
InChIKeyZJAPLJHBPJBTNI-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.12
Rot. Bonds6

About 6-(4-methylphenyl)-4,6-dioxohexanal

6-(4-methylphenyl)-4,6-dioxohexanal (PubChem CID 101168302) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-(4-methylphenyl)-4,6-dioxohexanal.

Molecular Properties

Compound Name6-(4-methylphenyl)-4,6-dioxohexanal
PubChem CID101168302
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-(4-methylphenyl)-4,6-dioxohexanal
SMILESCc1ccc(C(=O)CC(=O)CCC=O)cc1
InChIInChI=1S/C13H14O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-8H,2-3,9H2,1H3
InChIKeyZJAPLJHBPJBTNI-UHFFFAOYSA-N
XLogP2.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.12
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

methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
12-(4-methylphenyl)-12-oxododecanal
CID 11300702
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
4-(3,5-dimethylphenyl)-4-oxobutanal
CID 175457717
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
CID 102367867
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352
N-fluoro-4-methyl-N-(3-oxopropyl)benzamide
CID 87587539
1-(4-methylphenyl)-2-[(4-methylphenyl)methylamino]ethanone
CID 82101223

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-4,6-dioxohexanal?
The IUPAC name of 6-(4-methylphenyl)-4,6-dioxohexanal (CID 101168302) is 6-(4-methylphenyl)-4,6-dioxohexanal.
What is the SMILES notation for 6-(4-methylphenyl)-4,6-dioxohexanal?
The canonical SMILES for 6-(4-methylphenyl)-4,6-dioxohexanal is Cc1ccc(C(=O)CC(=O)CCC=O)cc1.
What is the InChIKey of 6-(4-methylphenyl)-4,6-dioxohexanal?
The InChIKey is ZJAPLJHBPJBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-10-4-6-11(7-5-10)13(16)9-12(15)3-2-8-14/h4-8H,2-3,9H2,1H3.
What are the key properties of 6-(4-methylphenyl)-4,6-dioxohexanal?
6-(4-methylphenyl)-4,6-dioxohexanal has a molecular weight of 218.25 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-4,6-dioxohexanal is sourced from PubChem (CID 101168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).