3-(3-methylphenyl)propanal

C10H12O — CID 10464477

IUPAC3-(3-methylphenyl)propanal
SMILESCc1cccc(CCC=O)c1
InChIInChI=1S/C10H12O/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,7-8H,3,6H2,1H3
InChIKeyMRAFYMRFDJVPRW-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.13
Rot. Bonds3

About 3-(3-methylphenyl)propanal

3-(3-methylphenyl)propanal (PubChem CID 10464477) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 3-(3-methylphenyl)propanal.

Molecular Properties

Compound Name3-(3-methylphenyl)propanal
PubChem CID10464477
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name3-(3-methylphenyl)propanal
SMILESCc1cccc(CCC=O)c1
InChIInChI=1S/C10H12O/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,7-8H,3,6H2,1H3
InChIKeyMRAFYMRFDJVPRW-UHFFFAOYSA-N
XLogP2.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)propanal?
The IUPAC name of 3-(3-methylphenyl)propanal (CID 10464477) is 3-(3-methylphenyl)propanal.
What is the SMILES notation for 3-(3-methylphenyl)propanal?
The canonical SMILES for 3-(3-methylphenyl)propanal is Cc1cccc(CCC=O)c1.
What is the InChIKey of 3-(3-methylphenyl)propanal?
The InChIKey is MRAFYMRFDJVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,7-8H,3,6H2,1H3.
What are the key properties of 3-(3-methylphenyl)propanal?
3-(3-methylphenyl)propanal has a molecular weight of 148.20 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)propanal is sourced from PubChem (CID 10464477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).