N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide

C11H21NO2 — CID 62517239

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide
SMILESCCC(CC)(CO)NC(=O)C=C(C)C
InChIInChI=1S/C11H21NO2/c1-5-11(6-2,8-13)12-10(14)7-9(3)4/h7,13H,5-6,8H2,1-4H3,(H,12,14)
InChIKeyPJGBMNBAMYCBMD-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.62
Rot. Bonds5

About N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide

N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide (PubChem CID 62517239) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide
PubChem CID62517239
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide
SMILESCCC(CC)(CO)NC(=O)C=C(C)C
InChIInChI=1S/C11H21NO2/c1-5-11(6-2,8-13)12-10(14)7-9(3)4/h7,13H,5-6,8H2,1-4H3,(H,12,14)
InChIKeyPJGBMNBAMYCBMD-UHFFFAOYSA-N
XLogP1.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.62
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

[1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamic acid
CID 54273301
6-[3-(hydroxymethyl)pentan-3-ylamino]-6-oxohexanoic acid
CID 62523466
N-[3-(hydroxymethyl)pentan-3-yl]octanamide
CID 55082633
N-[3-(hydroxymethyl)pentan-3-yl]dodecanamide
CID 65427888
3-methyl-3-(3-methylbut-2-enoylamino)butanoic acid
CID 64671332
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]pentanamide
CID 62519658
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
2-(ethylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521058
3-(2,6-dichlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]prop-2-enamide
CID 76945960
2-(butan-2-ylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521063
3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbutanamide
CID 64676838
2-bromo-N-[3-(hydroxymethyl)pentan-3-yl]butanamide
CID 62856180

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide (CID 62517239) is N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide is CCC(CC)(CO)NC(=O)C=C(C)C.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide?
The InChIKey is PJGBMNBAMYCBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-11(6-2,8-13)12-10(14)7-9(3)4/h7,13H,5-6,8H2,1-4H3,(H,12,14).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide?
N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide has a molecular weight of 199.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 62517239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).