2-methylbutanal

C5H10O — CID 7284

IUPAC2-methylbutanal
SMILESCCC(C)C=O
InChIInChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChIKeyBYGQBDHUGHBGMD-UHFFFAOYSA-N
MW86.13 g/mol
LogP1.23
Rot. Bonds2

About 2-methylbutanal

2-methylbutanal (PubChem CID 7284) has the molecular formula C5H10O and a molecular weight of 86.13 g/mol. Its IUPAC name is 2-methylbutanal.

Molecular Properties

Compound Name2-methylbutanal
PubChem CID7284
Molecular FormulaC5H10O
Molecular Weight86.13 g/mol
Exact Mass86.07
IUPAC Name2-methylbutanal
SMILESCCC(C)C=O
InChIInChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
InChIKeyBYGQBDHUGHBGMD-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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Related Compounds

Butanal
CID 261
3-Methylbutanal
CID 11552
Isobutyraldehyde
CID 6561
2-Ethylbutyraldehyde
CID 7359
2-Methylpentaldehyde
CID 31245
Isocaproaldehyde
CID 129
3-Methylvaleraldehyde
CID 27523
(S)-2-Methylbutanal
CID 6971249
3,3-Dimethylbutanal
CID 76335
Butanal, 2,2-dimethyl-
CID 137426
2,4-Dimethylpentanal
CID 34072
2,3-Dimethylbutanal
CID 102752

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanal?
The IUPAC name of 2-methylbutanal (CID 7284) is 2-methylbutanal.
What is the SMILES notation for 2-methylbutanal?
The canonical SMILES for 2-methylbutanal is CCC(C)C=O.
What is the InChIKey of 2-methylbutanal?
The InChIKey is BYGQBDHUGHBGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3.
What are the key properties of 2-methylbutanal?
2-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 2-methylbutanal is sourced from PubChem (CID 7284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).