1-(3-hydroxy-3-methoxypropyl)azepan-2-one

C10H19NO3 — CID 146591726

IUPAC1-(3-hydroxy-3-methoxypropyl)azepan-2-one
SMILESCOC(O)CCN1CCCCCC1=O
InChIInChI=1S/C10H19NO3/c1-14-10(13)6-8-11-7-4-2-3-5-9(11)12/h10,13H,2-8H2,1H3
InChIKeyWNXPHOUAOMPAQM-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.74
Rot. Bonds4

About 1-(3-hydroxy-3-methoxypropyl)azepan-2-one

1-(3-hydroxy-3-methoxypropyl)azepan-2-one (PubChem CID 146591726) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methoxypropyl)azepan-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methoxypropyl)azepan-2-one
PubChem CID146591726
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name1-(3-hydroxy-3-methoxypropyl)azepan-2-one
SMILESCOC(O)CCN1CCCCCC1=O
InChIInChI=1S/C10H19NO3/c1-14-10(13)6-8-11-7-4-2-3-5-9(11)12/h10,13H,2-8H2,1H3
InChIKeyWNXPHOUAOMPAQM-UHFFFAOYSA-N
XLogP0.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-2-[1-hydroxy-2-(2-oxoazepan-1-yl)ethoxy]ethyl]azepan-2-one
CID 165374398
1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
CID 139182076
2-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842030
1-(3-hydroxy-3-phenylpropyl)azocan-2-one
CID 116693124
1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311
1-(5-hydroxy-4-methylpentyl)piperidin-2-one
CID 106159311
1-(3,3-dimethylbutyl)azepan-2-one
CID 15031641
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-(3,3-diethoxypropyl)pyrrolidin-2-one
CID 63628099
1-(3-bromododecyl)azepan-2-one
CID 57126525
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methoxypropyl)azepan-2-one?
The IUPAC name of 1-(3-hydroxy-3-methoxypropyl)azepan-2-one (CID 146591726) is 1-(3-hydroxy-3-methoxypropyl)azepan-2-one.
What is the SMILES notation for 1-(3-hydroxy-3-methoxypropyl)azepan-2-one?
The canonical SMILES for 1-(3-hydroxy-3-methoxypropyl)azepan-2-one is COC(O)CCN1CCCCCC1=O.
What is the InChIKey of 1-(3-hydroxy-3-methoxypropyl)azepan-2-one?
The InChIKey is WNXPHOUAOMPAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-14-10(13)6-8-11-7-4-2-3-5-9(11)12/h10,13H,2-8H2,1H3.
What are the key properties of 1-(3-hydroxy-3-methoxypropyl)azepan-2-one?
1-(3-hydroxy-3-methoxypropyl)azepan-2-one has a molecular weight of 201.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methoxypropyl)azepan-2-one is sourced from PubChem (CID 146591726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).