N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide

C12H23NO2 — CID 103940975

IUPACN-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)8-11(15)13-10(6-7-14)12(3,4)5/h8,10,14H,6-7H2,1-5H3,(H,13,15)
InChIKeyFKMPFIIDRMGCSN-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.87
Rot. Bonds4

About N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide

N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide (PubChem CID 103940975) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide
PubChem CID103940975
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)8-11(15)13-10(6-7-14)12(3,4)5/h8,10,14H,6-7H2,1-5H3,(H,13,15)
InChIKeyFKMPFIIDRMGCSN-UHFFFAOYSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.87
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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Related Compounds

2-fluoro-N-(1-hydroxypentan-3-yl)-3-methylbut-2-enamide
CID 109479082
2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-2-yl)-3-methylbut-2-enamide
CID 109943880
2-fluoro-N-(1-hydroxy-4-methylpentan-3-yl)-3-methylbut-2-enamide
CID 112320347
N-(4-hydroxy-3,3-dimethylbutan-2-yl)-2-methylprop-2-enamide
CID 139908446
N-(1-hydroxypentan-3-yl)-2-methylprop-2-enamide
CID 140107208
3-hydroxy-N-(1-hydroxypentan-3-yl)but-2-enamide
CID 173729458
(E)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]but-2-enamide
CID 10679097
N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide
CID 43418145
N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbut-2-enamide
CID 61245733
(E)-N-(1-hydroxy-4-methylpentan-2-yl)but-2-enamide
CID 78968938
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylbut-2-enamide
CID 79246633
N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbut-2-enamide
CID 79252241

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide?
The IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide (CID 103940975) is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide?
The canonical SMILES for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide is CC(C)=CC(=O)NC(CCO)C(C)(C)C.
What is the InChIKey of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide?
The InChIKey is FKMPFIIDRMGCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)8-11(15)13-10(6-7-14)12(3,4)5/h8,10,14H,6-7H2,1-5H3,(H,13,15).
What are the key properties of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide?
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide has a molecular weight of 213.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 103940975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).