3-methylpentanal

C6H12O — CID 27523

IUPAC3-methylpentanal
SMILESCCC(C)CC=O
InChIInChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3
InChIKeyYJWJGLQYQJGEEP-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.62
Rot. Bonds3

About 3-methylpentanal

3-methylpentanal (PubChem CID 27523) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is 3-methylpentanal.

Molecular Properties

Compound Name3-methylpentanal
PubChem CID27523
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name3-methylpentanal
SMILESCCC(C)CC=O
InChIInChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3
InChIKeyYJWJGLQYQJGEEP-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.62
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-methylpentanal?
The IUPAC name of 3-methylpentanal (CID 27523) is 3-methylpentanal.
What is the SMILES notation for 3-methylpentanal?
The canonical SMILES for 3-methylpentanal is CCC(C)CC=O.
What is the InChIKey of 3-methylpentanal?
The InChIKey is YJWJGLQYQJGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylpentanal?
3-methylpentanal has a molecular weight of 100.16 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentanal is sourced from PubChem (CID 27523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).