2-methyl-4-(2-methylpropyl)benzaldehyde

C12H16O — CID 12580548

IUPAC2-methyl-4-(2-methylpropyl)benzaldehyde
SMILESCc1cc(CC(C)C)ccc1C=O
InChIInChI=1S/C12H16O/c1-9(2)6-11-4-5-12(8-13)10(3)7-11/h4-5,7-9H,6H2,1-3H3
InChIKeyNKFGACMHJGFNFG-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.01
Rot. Bonds3

About 2-methyl-4-(2-methylpropyl)benzaldehyde

2-methyl-4-(2-methylpropyl)benzaldehyde (PubChem CID 12580548) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropyl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropyl)benzaldehyde
PubChem CID12580548
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-methyl-4-(2-methylpropyl)benzaldehyde
SMILESCc1cc(CC(C)C)ccc1C=O
InChIInChI=1S/C12H16O/c1-9(2)6-11-4-5-12(8-13)10(3)7-11/h4-5,7-9H,6H2,1-3H3
InChIKeyNKFGACMHJGFNFG-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.01
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 2-methyl-4-(2-methylpropyl)benzaldehyde?
The IUPAC name of 2-methyl-4-(2-methylpropyl)benzaldehyde (CID 12580548) is 2-methyl-4-(2-methylpropyl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(2-methylpropyl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(2-methylpropyl)benzaldehyde is Cc1cc(CC(C)C)ccc1C=O.
What is the InChIKey of 2-methyl-4-(2-methylpropyl)benzaldehyde?
The InChIKey is NKFGACMHJGFNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9(2)6-11-4-5-12(8-13)10(3)7-11/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 2-methyl-4-(2-methylpropyl)benzaldehyde?
2-methyl-4-(2-methylpropyl)benzaldehyde has a molecular weight of 176.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropyl)benzaldehyde is sourced from PubChem (CID 12580548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).