3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde

C18H20O — CID 172652242

IUPAC3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde
SMILESCc1cc(C=O)cc(-c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C18H20O/c1-13(2)8-15-4-6-17(7-5-15)18-10-14(3)9-16(11-18)12-19/h4-7,9-13H,8H2,1-3H3
InChIKeySQGPMOMUZODWBJ-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.67
Rot. Bonds4

About 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde

3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde (PubChem CID 172652242) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde
PubChem CID172652242
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde
SMILESCc1cc(C=O)cc(-c2ccc(CC(C)C)cc2)c1
InChIInChI=1S/C18H20O/c1-13(2)8-15-4-6-17(7-5-15)18-10-14(3)9-16(11-18)12-19/h4-7,9-13H,8H2,1-3H3
InChIKeySQGPMOMUZODWBJ-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.67
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-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde?
The IUPAC name of 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde (CID 172652242) is 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde?
The canonical SMILES for 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde is Cc1cc(C=O)cc(-c2ccc(CC(C)C)cc2)c1.
What is the InChIKey of 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde?
The InChIKey is SQGPMOMUZODWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-13(2)8-15-4-6-17(7-5-15)18-10-14(3)9-16(11-18)12-19/h4-7,9-13H,8H2,1-3H3.
What are the key properties of 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde?
3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde has a molecular weight of 252.36 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde is sourced from PubChem (CID 172652242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).