2-methyl-5-phenylpentanal

C12H16O — CID 14114270

IUPAC2-methyl-5-phenylpentanal
SMILESCC(C=O)CCCc1ccccc1
InChIInChI=1S/C12H16O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyAHSQPFFBBHOZGR-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.84
Rot. Bonds5

About 2-methyl-5-phenylpentanal

2-methyl-5-phenylpentanal (PubChem CID 14114270) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-methyl-5-phenylpentanal.

Molecular Properties

Compound Name2-methyl-5-phenylpentanal
PubChem CID14114270
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-methyl-5-phenylpentanal
SMILESCC(C=O)CCCc1ccccc1
InChIInChI=1S/C12H16O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3
InChIKeyAHSQPFFBBHOZGR-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.84
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-5-phenylpentanal?
The IUPAC name of 2-methyl-5-phenylpentanal (CID 14114270) is 2-methyl-5-phenylpentanal.
What is the SMILES notation for 2-methyl-5-phenylpentanal?
The canonical SMILES for 2-methyl-5-phenylpentanal is CC(C=O)CCCc1ccccc1.
What is the InChIKey of 2-methyl-5-phenylpentanal?
The InChIKey is AHSQPFFBBHOZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-11(10-13)6-5-9-12-7-3-2-4-8-12/h2-4,7-8,10-11H,5-6,9H2,1H3.
What are the key properties of 2-methyl-5-phenylpentanal?
2-methyl-5-phenylpentanal has a molecular weight of 176.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenylpentanal is sourced from PubChem (CID 14114270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).