4-(2-methylphenyl)pentanal

C12H16O — CID 88619188

IUPAC4-(2-methylphenyl)pentanal
SMILESCc1ccccc1C(C)CCC=O
InChIInChI=1S/C12H16O/c1-10-6-3-4-8-12(10)11(2)7-5-9-13/h3-4,6,8-9,11H,5,7H2,1-2H3
InChIKeyODFBDRYMINJTNU-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.08
Rot. Bonds4

About 4-(2-methylphenyl)pentanal

4-(2-methylphenyl)pentanal (PubChem CID 88619188) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-(2-methylphenyl)pentanal.

Molecular Properties

Compound Name4-(2-methylphenyl)pentanal
PubChem CID88619188
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4-(2-methylphenyl)pentanal
SMILESCc1ccccc1C(C)CCC=O
InChIInChI=1S/C12H16O/c1-10-6-3-4-8-12(10)11(2)7-5-9-13/h3-4,6,8-9,11H,5,7H2,1-2H3
InChIKeyODFBDRYMINJTNU-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-naphthalen-1-ylpentanal
CID 10774914
(4R)-4-(2-methylphenyl)hexanal
CID 102442403
1-methyl-10-pentan-2-ylcyclodeca-1,3,5,7,9-pentaene
CID 123216377
4-methyl-5-(2-methylphenyl)pentanal
CID 173385823
(4S)-4-(2,3-dimethoxy-4-methylphenyl)pentanal
CID 10847418
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
N-butyl-3-(2-methylphenyl)butan-1-amine
CID 13219303
CID 67747413
CID 67747413
(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
CID 54589628
1-methyl-2-(1-phenylpropan-2-yl)benzene
CID 22356709
1-ethyl-4-[5-(2-methylphenyl)hexan-2-yl]benzene
CID 91133906

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)pentanal?
The IUPAC name of 4-(2-methylphenyl)pentanal (CID 88619188) is 4-(2-methylphenyl)pentanal.
What is the SMILES notation for 4-(2-methylphenyl)pentanal?
The canonical SMILES for 4-(2-methylphenyl)pentanal is Cc1ccccc1C(C)CCC=O.
What is the InChIKey of 4-(2-methylphenyl)pentanal?
The InChIKey is ODFBDRYMINJTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-10-6-3-4-8-12(10)11(2)7-5-9-13/h3-4,6,8-9,11H,5,7H2,1-2H3.
What are the key properties of 4-(2-methylphenyl)pentanal?
4-(2-methylphenyl)pentanal has a molecular weight of 176.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)pentanal is sourced from PubChem (CID 88619188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).