4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one

C11H21NO3 — CID 116640578

IUPAC4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
SMILESO=C(CCCO)N1CCCCCC1CO
InChIInChI=1S/C11H21NO3/c13-8-4-6-11(15)12-7-3-1-2-5-10(12)9-14/h10,13-14H,1-9H2
InChIKeyAOGILWWCFDUERG-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.52
Rot. Bonds4

About 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one

4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one (PubChem CID 116640578) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
PubChem CID116640578
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
SMILESO=C(CCCO)N1CCCCCC1CO
InChIInChI=1S/C11H21NO3/c13-8-4-6-11(15)12-7-3-1-2-5-10(12)9-14/h10,13-14H,1-9H2
InChIKeyAOGILWWCFDUERG-UHFFFAOYSA-N
XLogP0.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116635896
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide
CID 116636433
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 116636331

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The IUPAC name of 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one (CID 116640578) is 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one.
What is the SMILES notation for 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The canonical SMILES for 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one is O=C(CCCO)N1CCCCCC1CO.
What is the InChIKey of 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
The InChIKey is AOGILWWCFDUERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c13-8-4-6-11(15)12-7-3-1-2-5-10(12)9-14/h10,13-14H,1-9H2.
What are the key properties of 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one?
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one has a molecular weight of 215.29 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one is sourced from PubChem (CID 116640578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).