2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide

C9H15NO2 — CID 58727941

IUPAC2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C9H15NO2/c1-5-6-10-8(12)9(3,4)7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
InChIKeyMRTSXJNFVVHWFS-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.90
Rot. Bonds4

About 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide

2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide (PubChem CID 58727941) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide
PubChem CID58727941
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C9H15NO2/c1-5-6-10-8(12)9(3,4)7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
InChIKeyMRTSXJNFVVHWFS-UHFFFAOYSA-N
XLogP0.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide?
The IUPAC name of 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide (CID 58727941) is 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide.
What is the SMILES notation for 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide?
The canonical SMILES for 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide is C=CCNC(=O)C(C)(C)C(C)=O.
What is the InChIKey of 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide?
The InChIKey is MRTSXJNFVVHWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-10-8(12)9(3,4)7(2)11/h5H,1,6H2,2-4H3,(H,10,12).
What are the key properties of 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide?
2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide has a molecular weight of 169.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-N-prop-2-enylbutanamide is sourced from PubChem (CID 58727941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).