methane;4-(4-methylphenyl)-4-oxobutanal

C12H16O2 — CID 143644548

IUPACmethane;4-(4-methylphenyl)-4-oxobutanal
SMILESC.Cc1ccc(C(=O)CCC=O)cc1
InChIInChI=1S/C11H12O2.CH4/c1-9-4-6-10(7-5-9)11(13)3-2-8-12;/h4-8H,2-3H2,1H3;1H4
InChIKeyIAHMUSJYLSCKEP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.79
Rot. Bonds4

About methane;4-(4-methylphenyl)-4-oxobutanal

methane;4-(4-methylphenyl)-4-oxobutanal (PubChem CID 143644548) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methane;4-(4-methylphenyl)-4-oxobutanal.

Molecular Properties

Compound Namemethane;4-(4-methylphenyl)-4-oxobutanal
PubChem CID143644548
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethane;4-(4-methylphenyl)-4-oxobutanal
SMILESC.Cc1ccc(C(=O)CCC=O)cc1
InChIInChI=1S/C11H12O2.CH4/c1-9-4-6-10(7-5-9)11(13)3-2-8-12;/h4-8H,2-3H2,1H3;1H4
InChIKeyIAHMUSJYLSCKEP-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

12-(4-methylphenyl)-12-oxododecanal
CID 11300702
6-(4-methylphenyl)-4,6-dioxohexanal
CID 101168302
4-(3,5-dimethylphenyl)-4-oxobutanal
CID 175457717
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
(2R)-2-methyl-5-(4-methylphenyl)-5-oxopentanal
CID 102367867
[4-(4-oxobutanoyl)phenyl]methyl acetate
CID 89011115
4-(4-cyclohexylphenyl)-4-oxobutanal
CID 175457718
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
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-prop-1-en-2-ylphenyl)pent-4-en-1-one
CID 177043900

Frequently Asked Questions

What is the IUPAC name of methane;4-(4-methylphenyl)-4-oxobutanal?
The IUPAC name of methane;4-(4-methylphenyl)-4-oxobutanal (CID 143644548) is methane;4-(4-methylphenyl)-4-oxobutanal.
What is the SMILES notation for methane;4-(4-methylphenyl)-4-oxobutanal?
The canonical SMILES for methane;4-(4-methylphenyl)-4-oxobutanal is C.Cc1ccc(C(=O)CCC=O)cc1.
What is the InChIKey of methane;4-(4-methylphenyl)-4-oxobutanal?
The InChIKey is IAHMUSJYLSCKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.CH4/c1-9-4-6-10(7-5-9)11(13)3-2-8-12;/h4-8H,2-3H2,1H3;1H4.
What are the key properties of methane;4-(4-methylphenyl)-4-oxobutanal?
methane;4-(4-methylphenyl)-4-oxobutanal has a molecular weight of 192.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(4-methylphenyl)-4-oxobutanal is sourced from PubChem (CID 143644548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).