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

C10H19NO3 — CID 104679704

IUPAC3-(2-hydroxy-3-methoxypropyl)azepan-2-one
SMILESCOCC(O)CC1CCCCNC1=O
InChIInChI=1S/C10H19NO3/c1-14-7-9(12)6-8-4-2-3-5-11-10(8)13/h8-9,12H,2-7H2,1H3,(H,11,13)
InChIKeyHHWLFXQHXHWAIW-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.30
Rot. Bonds4

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

3-(2-hydroxy-3-methoxypropyl)azepan-2-one (PubChem CID 104679704) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(2-hydroxy-3-methoxypropyl)azepan-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-3-methoxypropyl)azepan-2-one
PubChem CID104679704
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name3-(2-hydroxy-3-methoxypropyl)azepan-2-one
SMILESCOCC(O)CC1CCCCNC1=O
InChIInChI=1S/C10H19NO3/c1-14-7-9(12)6-8-4-2-3-5-11-10(8)13/h8-9,12H,2-7H2,1H3,(H,11,13)
InChIKeyHHWLFXQHXHWAIW-UHFFFAOYSA-N
XLogP0.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,6R)-6-ethyl-4-(hydroxymethyl)azepan-2-one
CID 101128617
3-(3-Fluoro-2-hydroxypropyl)azepan-2-one
CID 131111208
3-(3-Hydroxypropyl)azepan-2-one
CID 20507662
3-(2,3-Dihydroxypropyl)-1-dodecylazepan-2-one
CID 161979077
5-hydroxy-N-[(5R)-6-methoxy-5-methylheptyl]pentanamide
CID 167290982
3-[3-(2-Methoxyethoxy)propyl]azepan-2-one
CID 103416667
3-(2-Hydroxy-3-propan-2-yloxypropyl)piperidin-2-one
CID 104679073
3-(3-Ethoxy-2-hydroxypropyl)piperidin-2-one
CID 104679077
3-(2-Hydroxy-3-methoxypropyl)piperidin-2-one
CID 104679223
3-(2-Hydroxypropyl)azepan-2-one
CID 104679512
3-(3-Hydroxybutyl)azepan-2-one
CID 104679534
3-(2-Hydroxy-3-propan-2-yloxypropyl)azepan-2-one
CID 104679544

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-methoxypropyl)azepan-2-one?
The IUPAC name of 3-(2-hydroxy-3-methoxypropyl)azepan-2-one (CID 104679704) is 3-(2-hydroxy-3-methoxypropyl)azepan-2-one.
What is the SMILES notation for 3-(2-hydroxy-3-methoxypropyl)azepan-2-one?
The canonical SMILES for 3-(2-hydroxy-3-methoxypropyl)azepan-2-one is COCC(O)CC1CCCCNC1=O.
What is the InChIKey of 3-(2-hydroxy-3-methoxypropyl)azepan-2-one?
The InChIKey is HHWLFXQHXHWAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-14-7-9(12)6-8-4-2-3-5-11-10(8)13/h8-9,12H,2-7H2,1H3,(H,11,13).
What are the key properties of 3-(2-hydroxy-3-methoxypropyl)azepan-2-one?
3-(2-hydroxy-3-methoxypropyl)azepan-2-one has a molecular weight of 201.27 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-methoxypropyl)azepan-2-one is sourced from PubChem (CID 104679704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).