3-methylbutanamide;propanal

C8H17NO2 — CID 145275365

IUPAC3-methylbutanamide;propanal
SMILESCC(C)CC(N)=O.CCC=O
InChIInChI=1S/C5H11NO.C3H6O/c1-4(2)3-5(6)7;1-2-3-4/h4H,3H2,1-2H3,(H2,6,7);3H,2H2,1H3
InChIKeyWWJMSLDEMJHBEJ-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.11
Rot. Bonds3

About 3-methylbutanamide;propanal

3-methylbutanamide;propanal (PubChem CID 145275365) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-methylbutanamide;propanal.

Molecular Properties

Compound Name3-methylbutanamide;propanal
PubChem CID145275365
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-methylbutanamide;propanal
SMILESCC(C)CC(N)=O.CCC=O
InChIInChI=1S/C5H11NO.C3H6O/c1-4(2)3-5(6)7;1-2-3-4/h4H,3H2,1-2H3,(H2,6,7);3H,2H2,1H3
InChIKeyWWJMSLDEMJHBEJ-UHFFFAOYSA-N
XLogP1.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methylbutanamide
CID 87933309
(3S,4R)-3-hydroxy-4-methyl-6-oxohexanamide
CID 118374709
(3S,4S)-3-hydroxy-4-methyl-5-oxopentanamide
CID 121479436
5-methyl-3-oxohexanamide
CID 140847068
5-methyl-3-(2-methylpropyl)hexanamide
CID 87709322
ethyl 4-amino-4-oxo-2-(2-oxoethyl)butanoate
CID 141031840
(3S)-3-aminobutanamide;hydrochloride
CID 57478871
3-hydroxy-4,5-dimethylhexanamide
CID 89154230
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
(2Z)-2-ethylidene-4-methylpentanamide
CID 55290793
methane;propanal
CID 159115270
propanal;trihydrochloride
CID 140558923

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanamide;propanal?
The IUPAC name of 3-methylbutanamide;propanal (CID 145275365) is 3-methylbutanamide;propanal.
What is the SMILES notation for 3-methylbutanamide;propanal?
The canonical SMILES for 3-methylbutanamide;propanal is CC(C)CC(N)=O.CCC=O.
What is the InChIKey of 3-methylbutanamide;propanal?
The InChIKey is WWJMSLDEMJHBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C3H6O/c1-4(2)3-5(6)7;1-2-3-4/h4H,3H2,1-2H3,(H2,6,7);3H,2H2,1H3.
What are the key properties of 3-methylbutanamide;propanal?
3-methylbutanamide;propanal has a molecular weight of 159.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanamide;propanal is sourced from PubChem (CID 145275365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).