N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide

C9H15NO2 — CID 89037508

IUPACN-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
SMILESC=CC(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-8(12)10-6-7(11)9(2,3)4/h5H,1,6H2,2-4H3,(H,10,12)
InChIKeyJJFJDSMMPGODHD-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.90
Rot. Bonds3

About N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide

N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide (PubChem CID 89037508) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
PubChem CID89037508
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)prop-2-enamide
SMILESC=CC(=O)NCC(=O)C(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-8(12)10-6-7(11)9(2,3)4/h5H,1,6H2,2-4H3,(H,10,12)
InChIKeyJJFJDSMMPGODHD-UHFFFAOYSA-N
XLogP0.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
N-(3-methyl-2-methylidenebut-3-enyl)prop-2-enamide
CID 89005604
N-(2-ethyl-2-methylbutyl)prop-2-enamide
CID 146614205
1-(3,3-dimethyl-2-oxobutyl)-3-propylurea
CID 60733420
N-[2-methyl-2-(methylamino)propyl]prop-2-enamide
CID 155577367
bis[2-methyl-1-(prop-2-enoylamino)propan-2-yl] sulfate
CID 174730556
2-(prop-2-enoylamino)ethyl 2,2-dimethylpropanoate
CID 167093318
N-(3-amino-3-methylbutyl)prop-2-enamide
CID 18522820
N-(2,3,3-trimethylbutyl)prop-2-enamide
CID 83142372
CID 173161904
CID 173161904
2,2-dimethyl-4-(prop-2-enoylamino)butanoic acid
CID 174997807
N-(4-methyl-2-methylidenepentyl)prop-2-enamide
CID 57407652

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide (CID 89037508) is N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide is C=CC(=O)NCC(=O)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
The InChIKey is JJFJDSMMPGODHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-8(12)10-6-7(11)9(2,3)4/h5H,1,6H2,2-4H3,(H,10,12).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide?
N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide has a molecular weight of 169.22 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)prop-2-enamide is sourced from PubChem (CID 89037508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).