N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide

C9H17NO2 — CID 43418145

IUPACN-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide
SMILESCCC(CO)NC(=O)C=C(C)C
InChIInChI=1S/C9H17NO2/c1-4-8(6-11)10-9(12)5-7(2)3/h5,8,11H,4,6H2,1-3H3,(H,10,12)
InChIKeySTGCQIDPMJNOKQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.84
Rot. Bonds4

About N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide

N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide (PubChem CID 43418145) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide
PubChem CID43418145
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide
SMILESCCC(CO)NC(=O)C=C(C)C
InChIInChI=1S/C9H17NO2/c1-4-8(6-11)10-9(12)5-7(2)3/h5,8,11H,4,6H2,1-3H3,(H,10,12)
InChIKeySTGCQIDPMJNOKQ-UHFFFAOYSA-N
XLogP0.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.84
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

N-(1-Hydroxybutan-2-yl)-2-methylprop-2-enamide
CID 12051523
N-(1,3-dihydroxypropan-2-yl) methacrylamide
CID 20603690
N-(2-hydroxyethyl)-3-methylbut-2-enamide
CID 356841
(2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide
CID 10495977
(E)-N-[(2R)-1-hydroxybutan-2-yl]but-2-enamide
CID 12046591
N-[(2R)-1-hydroxybutan-2-yl]-2-methylprop-2-enamide
CID 15442908
N-(1-hydroxy-3-methylbut-3-en-2-yl)prop-2-enamide
CID 17877307
N-(1,4-dihydroxybutan-2-yl)-2-methylprop-2-enamide
CID 19798956
N-(1-hydroxypentan-2-yl)-2-methylprop-2-enamide
CID 20469412
N-(3-hydroxybutan-2-yl)-2-methylprop-2-enamide
CID 21350170
N-(2-hydroxyethyl)-2-methylbut-2-enediamide
CID 53978629
N-(1-hydroxypropan-2-yl)-2-methylprop-2-enamide
CID 76226001

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide (CID 43418145) is N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide is CCC(CO)NC(=O)C=C(C)C.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide?
The InChIKey is STGCQIDPMJNOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-8(6-11)10-9(12)5-7(2)3/h5,8,11H,4,6H2,1-3H3,(H,10,12).
What are the key properties of N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide?
N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide has a molecular weight of 171.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-3-methylbut-2-enamide is sourced from PubChem (CID 43418145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).