1-(4-hydroxybutyl)azepan-2-one

C10H19NO2 — CID 43509760

IUPAC1-(4-hydroxybutyl)azepan-2-one
SMILESO=C1CCCCCN1CCCCO
InChIInChI=1S/C10H19NO2/c12-9-5-4-8-11-7-3-1-2-6-10(11)13/h12H,1-9H2
InChIKeyXNMKWTQDBNGHKT-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.16
Rot. Bonds4

About 1-(4-hydroxybutyl)azepan-2-one

1-(4-hydroxybutyl)azepan-2-one (PubChem CID 43509760) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)azepan-2-one.

Molecular Properties

Compound Name1-(4-hydroxybutyl)azepan-2-one
PubChem CID43509760
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name1-(4-hydroxybutyl)azepan-2-one
SMILESO=C1CCCCCN1CCCCO
InChIInChI=1S/C10H19NO2/c12-9-5-4-8-11-7-3-1-2-6-10(11)13/h12H,1-9H2
InChIKeyXNMKWTQDBNGHKT-UHFFFAOYSA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(22-hydroxydocosyl)pyrrolidin-2-one
CID 151557638
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
1-(6-bromohexyl)azepan-2-one
CID 71348361
1-(3-chloropropyl)azepan-2-one
CID 14811847
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
5-(2-oxopiperidin-1-yl)pentanenitrile
CID 11412726
arsane;1-(2-hydroxyethyl)pyrrolidin-2-one
CID 174911308
1-(5-hydroxy-4-methylpentyl)piperidin-2-one
CID 106159311

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)azepan-2-one?
The IUPAC name of 1-(4-hydroxybutyl)azepan-2-one (CID 43509760) is 1-(4-hydroxybutyl)azepan-2-one.
What is the SMILES notation for 1-(4-hydroxybutyl)azepan-2-one?
The canonical SMILES for 1-(4-hydroxybutyl)azepan-2-one is O=C1CCCCCN1CCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)azepan-2-one?
The InChIKey is XNMKWTQDBNGHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c12-9-5-4-8-11-7-3-1-2-6-10(11)13/h12H,1-9H2.
What are the key properties of 1-(4-hydroxybutyl)azepan-2-one?
1-(4-hydroxybutyl)azepan-2-one has a molecular weight of 185.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)azepan-2-one is sourced from PubChem (CID 43509760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).