3-hydroxy-N-(5-hydroxypentyl)but-2-enamide

C9H17NO3 — CID 140606074

IUPAC3-hydroxy-N-(5-hydroxypentyl)but-2-enamide
SMILESCC(O)=CC(=O)NCCCCCO
InChIInChI=1S/C9H17NO3/c1-8(12)7-9(13)10-5-3-2-4-6-11/h7,11-12H,2-6H2,1H3,(H,10,13)
InChIKeyJELPXPSFDPXRAB-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.73
Rot. Bonds6

About 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide

3-hydroxy-N-(5-hydroxypentyl)but-2-enamide (PubChem CID 140606074) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide.

Molecular Properties

Compound Name3-hydroxy-N-(5-hydroxypentyl)but-2-enamide
PubChem CID140606074
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-hydroxy-N-(5-hydroxypentyl)but-2-enamide
SMILESCC(O)=CC(=O)NCCCCCO
InChIInChI=1S/C9H17NO3/c1-8(12)7-9(13)10-5-3-2-4-6-11/h7,11-12H,2-6H2,1H3,(H,10,13)
InChIKeyJELPXPSFDPXRAB-UHFFFAOYSA-N
XLogP0.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide?
The IUPAC name of 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide (CID 140606074) is 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide.
What is the SMILES notation for 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide?
The canonical SMILES for 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide is CC(O)=CC(=O)NCCCCCO.
What is the InChIKey of 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide?
The InChIKey is JELPXPSFDPXRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8(12)7-9(13)10-5-3-2-4-6-11/h7,11-12H,2-6H2,1H3,(H,10,13).
What are the key properties of 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide?
3-hydroxy-N-(5-hydroxypentyl)but-2-enamide has a molecular weight of 187.24 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(5-hydroxypentyl)but-2-enamide is sourced from PubChem (CID 140606074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).