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

C12H23NO3 — CID 116635836

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C12H23NO3/c1-16-9-5-7-12(15)13-8-4-2-3-6-11(13)10-14/h11,14H,2-10H2,1H3
InChIKeyPXMULMCXAVYSSG-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.18
Rot. Bonds5

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

1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one (PubChem CID 116635836) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
PubChem CID116635836
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C12H23NO3/c1-16-9-5-7-12(15)13-8-4-2-3-6-11(13)10-14/h11,14H,2-10H2,1H3
InChIKeyPXMULMCXAVYSSG-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116635896
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
[1-(4-methoxybutyl)azepan-2-yl]methanol
CID 116637260
2-hydroxy-1-[2-(2-methoxyethyl)piperidin-1-yl]ethanone
CID 77474029
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one (CID 116635836) is 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one?
The InChIKey is PXMULMCXAVYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-16-9-5-7-12(15)13-8-4-2-3-6-11(13)10-14/h11,14H,2-10H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one has a molecular weight of 229.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 116635836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).