N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide

C11H21NO2 — CID 103771061

IUPACN-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC(O)CC(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)5-10(13)7-12-11(14)6-9(3)4/h6,8,10,13H,5,7H2,1-4H3,(H,12,14)
InChIKeyQBXXDPCBHMLULP-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.48
Rot. Bonds5

About N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide

N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide (PubChem CID 103771061) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide
PubChem CID103771061
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC NameN-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC(O)CC(C)C
InChIInChI=1S/C11H21NO2/c1-8(2)5-10(13)7-12-11(14)6-9(3)4/h6,8,10,13H,5,7H2,1-4H3,(H,12,14)
InChIKeyQBXXDPCBHMLULP-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide?
The IUPAC name of N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide (CID 103771061) is N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide is CC(C)=CC(=O)NCC(O)CC(C)C.
What is the InChIKey of N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide?
The InChIKey is QBXXDPCBHMLULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)5-10(13)7-12-11(14)6-9(3)4/h6,8,10,13H,5,7H2,1-4H3,(H,12,14).
What are the key properties of N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide?
N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide has a molecular weight of 199.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4-methylpentyl)-3-methylbut-2-enamide is sourced from PubChem (CID 103771061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).