4-(4-hydroxybutylamino)pent-3-en-2-one

C9H17NO2 — CID 71337879

IUPAC4-(4-hydroxybutylamino)pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCCCO
InChIInChI=1S/C9H17NO2/c1-8(7-9(2)12)10-5-3-4-6-11/h7,10-11H,3-6H2,1-2H3
InChIKeyPORKUHMQEWQOGZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.84
Rot. Bonds6

About 4-(4-hydroxybutylamino)pent-3-en-2-one

4-(4-hydroxybutylamino)pent-3-en-2-one (PubChem CID 71337879) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(4-hydroxybutylamino)pent-3-en-2-one.

Molecular Properties

Compound Name4-(4-hydroxybutylamino)pent-3-en-2-one
PubChem CID71337879
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-(4-hydroxybutylamino)pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCCCO
InChIInChI=1S/C9H17NO2/c1-8(7-9(2)12)10-5-3-4-6-11/h7,10-11H,3-6H2,1-2H3
InChIKeyPORKUHMQEWQOGZ-UHFFFAOYSA-N
XLogP0.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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 ≤ 103

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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Related Compounds

4-(3-methoxypropylamino)pent-3-en-2-one
CID 139163309
(E)-4-(3-trimethylsilyloxypropylamino)pent-3-en-2-one
CID 177427782
N-(4-hydroxybutyl)-4-oxopentanamide
CID 58331315
N'-(2-acetamidoethyl)-N-(5-hydroxypentyl)oxamide
CID 108525833
4-hydroxy-N-[4-(4-hydroxybutanoylamino)butyl]butanamide
CID 6611551
CID 162306513
CID 162306513
1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one
CID 139138861
6-hydroxy-N-tetradecylhexanamide
CID 20542961
18-hydroxy-N-octadecyloctadecanamide
CID 10984479
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
12-hydroxydodecylurea
CID 57265418
3-bromo-N-(4-hydroxybutyl)prop-2-ynamide
CID 131208647

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutylamino)pent-3-en-2-one?
The IUPAC name of 4-(4-hydroxybutylamino)pent-3-en-2-one (CID 71337879) is 4-(4-hydroxybutylamino)pent-3-en-2-one.
What is the SMILES notation for 4-(4-hydroxybutylamino)pent-3-en-2-one?
The canonical SMILES for 4-(4-hydroxybutylamino)pent-3-en-2-one is CC(=O)C=C(C)NCCCCO.
What is the InChIKey of 4-(4-hydroxybutylamino)pent-3-en-2-one?
The InChIKey is PORKUHMQEWQOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(7-9(2)12)10-5-3-4-6-11/h7,10-11H,3-6H2,1-2H3.
What are the key properties of 4-(4-hydroxybutylamino)pent-3-en-2-one?
4-(4-hydroxybutylamino)pent-3-en-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutylamino)pent-3-en-2-one is sourced from PubChem (CID 71337879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).