3-methylbutanal

C5H10O — CID 11552

IUPAC3-methylbutanal
SMILESCC(C)CC=O
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChIKeyYGHRJJRRZDOVPD-UHFFFAOYSA-N
MW86.13 g/mol
LogP1.23
Rot. Bonds2

About 3-methylbutanal

3-methylbutanal (PubChem CID 11552) has the molecular formula C5H10O and a molecular weight of 86.13 g/mol. Its IUPAC name is 3-methylbutanal.

Molecular Properties

Compound Name3-methylbutanal
PubChem CID11552
Molecular FormulaC5H10O
Molecular Weight86.13 g/mol
Exact Mass86.07
IUPAC Name3-methylbutanal
SMILESCC(C)CC=O
InChIInChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChIKeyYGHRJJRRZDOVPD-UHFFFAOYSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.13
LogP ≤ 51.23
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-methylbutanal?
The IUPAC name of 3-methylbutanal (CID 11552) is 3-methylbutanal.
What is the SMILES notation for 3-methylbutanal?
The canonical SMILES for 3-methylbutanal is CC(C)CC=O.
What is the InChIKey of 3-methylbutanal?
The InChIKey is YGHRJJRRZDOVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3.
What are the key properties of 3-methylbutanal?
3-methylbutanal has a molecular weight of 86.13 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanal is sourced from PubChem (CID 11552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).