3-methylbutanoic acid;prop-2-enamide

C8H15NO3 — CID 146306740

IUPAC3-methylbutanoic acid;prop-2-enamide
SMILESC=CC(N)=O.CC(C)CC(=O)O
InChIInChI=1S/C5H10O2.C3H5NO/c1-4(2)3-5(6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,6,7);2H,1H2,(H2,4,5)
InChIKeyZWHIOOFPWOPCCA-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.77
Rot. Bonds3

About 3-methylbutanoic acid;prop-2-enamide

3-methylbutanoic acid;prop-2-enamide (PubChem CID 146306740) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-methylbutanoic acid;prop-2-enamide.

Molecular Properties

Compound Name3-methylbutanoic acid;prop-2-enamide
PubChem CID146306740
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name3-methylbutanoic acid;prop-2-enamide
SMILESC=CC(N)=O.CC(C)CC(=O)O
InChIInChI=1S/C5H10O2.C3H5NO/c1-4(2)3-5(6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,6,7);2H,1H2,(H2,4,5)
InChIKeyZWHIOOFPWOPCCA-UHFFFAOYSA-N
XLogP0.77
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoic acid;prop-2-enamide?
The IUPAC name of 3-methylbutanoic acid;prop-2-enamide (CID 146306740) is 3-methylbutanoic acid;prop-2-enamide.
What is the SMILES notation for 3-methylbutanoic acid;prop-2-enamide?
The canonical SMILES for 3-methylbutanoic acid;prop-2-enamide is C=CC(N)=O.CC(C)CC(=O)O.
What is the InChIKey of 3-methylbutanoic acid;prop-2-enamide?
The InChIKey is ZWHIOOFPWOPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H5NO/c1-4(2)3-5(6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,6,7);2H,1H2,(H2,4,5).
What are the key properties of 3-methylbutanoic acid;prop-2-enamide?
3-methylbutanoic acid;prop-2-enamide has a molecular weight of 173.21 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoic acid;prop-2-enamide is sourced from PubChem (CID 146306740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).