N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide

C9H17NO2 — CID 176894502

IUPACN-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide
SMILESCC(C)=C(C)C(=O)NCCCO
InChIInChI=1S/C9H17NO2/c1-7(2)8(3)9(12)10-5-4-6-11/h11H,4-6H2,1-3H3,(H,10,12)
InChIKeyQTVVOWUYLQHITM-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.84
Rot. Bonds4

About N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide

N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide (PubChem CID 176894502) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide
PubChem CID176894502
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide
SMILESCC(C)=C(C)C(=O)NCCCO
InChIInChI=1S/C9H17NO2/c1-7(2)8(3)9(12)10-5-4-6-11/h11H,4-6H2,1-3H3,(H,10,12)
InChIKeyQTVVOWUYLQHITM-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide?
The IUPAC name of N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide (CID 176894502) is N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide?
The canonical SMILES for N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide is CC(C)=C(C)C(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide?
The InChIKey is QTVVOWUYLQHITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)8(3)9(12)10-5-4-6-11/h11H,4-6H2,1-3H3,(H,10,12).
What are the key properties of N-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide?
N-(3-hydroxypropyl)-2,3-dimethylbut-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-(3-hydroxypropyl)-2,3-dimethylbut-2-enamide is sourced from PubChem (CID 176894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).