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

C10H19NO3 — CID 103877364

IUPACN-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide
SMILESCOCC(O)CCNC(=O)C=C(C)C
InChIInChI=1S/C10H19NO3/c1-8(2)6-10(13)11-5-4-9(12)7-14-3/h6,9,12H,4-5,7H2,1-3H3,(H,11,13)
InChIKeyLJHUUFBEILXEDI-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.47
Rot. Bonds6

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

N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide (PubChem CID 103877364) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide
PubChem CID103877364
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC NameN-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide
SMILESCOCC(O)CCNC(=O)C=C(C)C
InChIInChI=1S/C10H19NO3/c1-8(2)6-10(13)11-5-4-9(12)7-14-3/h6,9,12H,4-5,7H2,1-3H3,(H,11,13)
InChIKeyLJHUUFBEILXEDI-UHFFFAOYSA-N
XLogP0.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide?
The IUPAC name of N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide (CID 103877364) is N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide is COCC(O)CCNC(=O)C=C(C)C.
What is the InChIKey of N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide?
The InChIKey is LJHUUFBEILXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(2)6-10(13)11-5-4-9(12)7-14-3/h6,9,12H,4-5,7H2,1-3H3,(H,11,13).
What are the key properties of N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide?
N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide has a molecular weight of 201.27 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methoxybutyl)-3-methylbut-2-enamide is sourced from PubChem (CID 103877364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).