N-(2,4,4-trimethylpentan-2-yl)but-2-enamide

C12H23NO — CID 112725240

IUPACN-(2,4,4-trimethylpentan-2-yl)but-2-enamide
SMILESCC=CC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H23NO/c1-7-8-10(14)13-12(5,6)9-11(2,3)4/h7-8H,9H2,1-6H3,(H,13,14)
InChIKeyUPARSEIMWXNUQM-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.89
Rot. Bonds3

About N-(2,4,4-trimethylpentan-2-yl)but-2-enamide

N-(2,4,4-trimethylpentan-2-yl)but-2-enamide (PubChem CID 112725240) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-(2,4,4-trimethylpentan-2-yl)but-2-enamide.

Molecular Properties

Compound NameN-(2,4,4-trimethylpentan-2-yl)but-2-enamide
PubChem CID112725240
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-(2,4,4-trimethylpentan-2-yl)but-2-enamide
SMILESCC=CC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H23NO/c1-7-8-10(14)13-12(5,6)9-11(2,3)4/h7-8H,9H2,1-6H3,(H,13,14)
InChIKeyUPARSEIMWXNUQM-UHFFFAOYSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylheptan-2-yl)but-2-enamide
CID 87737908
N-(trihydroxymethyl)but-2-enamide
CID 154354345
(E)-3-(4-hydroxyphenyl)-N-(2,4,4-trimethylpentan-2-yl)prop-2-enamide
CID 84555497
1-tert-butyl-3-(2,4,4-trimethylpentan-2-yl)urea
CID 58798763
(E)-N-(3,3-dimethylbutyl)but-2-enamide
CID 115580737
N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 22558493
ethane;2,2,4,4-tetramethyl-N-(2,4,4-trimethylpentan-2-yl)pentanamide
CID 144952637
N,N'-bis[(E)-but-2-enoyl]oxamide
CID 22157614
N-(2,4,4-trimethylpentan-2-yl)prop-2-ynamide
CID 130748573
(E)-N-tert-butyl-5,5-dimethylhex-2-enamide
CID 58901417
1-[(E)-3,3-dimethylbut-1-enyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108911441
3-methyl-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 17381763

Frequently Asked Questions

What is the IUPAC name of N-(2,4,4-trimethylpentan-2-yl)but-2-enamide?
The IUPAC name of N-(2,4,4-trimethylpentan-2-yl)but-2-enamide (CID 112725240) is N-(2,4,4-trimethylpentan-2-yl)but-2-enamide.
What is the SMILES notation for N-(2,4,4-trimethylpentan-2-yl)but-2-enamide?
The canonical SMILES for N-(2,4,4-trimethylpentan-2-yl)but-2-enamide is CC=CC(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of N-(2,4,4-trimethylpentan-2-yl)but-2-enamide?
The InChIKey is UPARSEIMWXNUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-7-8-10(14)13-12(5,6)9-11(2,3)4/h7-8H,9H2,1-6H3,(H,13,14).
What are the key properties of N-(2,4,4-trimethylpentan-2-yl)but-2-enamide?
N-(2,4,4-trimethylpentan-2-yl)but-2-enamide has a molecular weight of 197.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,4-trimethylpentan-2-yl)but-2-enamide is sourced from PubChem (CID 112725240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).