1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one

C12H23NO3 — CID 107406466

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H23NO3/c1-12(15)6-4-8-13(9-7-12)11(14)5-3-10-16-2/h15H,3-10H2,1-2H3
InChIKeyMMBJXUOTTKAJAH-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.18
Rot. Bonds4

About 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one

1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one (PubChem CID 107406466) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
PubChem CID107406466
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H23NO3/c1-12(15)6-4-8-13(9-7-12)11(14)5-3-10-16-2/h15H,3-10H2,1-2H3
InChIKeyMMBJXUOTTKAJAH-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103726993
1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
CID 107406032
1-(4-hydroxy-4-methylazepan-1-yl)heptan-1-one
CID 107406036
4-ethoxy-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 80707058
2-[2-[2-[4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutoxy]ethoxymethyl]-3-[2-(4-methoxybutanoyloxy)ethoxy]-2-[2-(4-methoxybutanoyloxy)ethoxymethyl]propoxy]ethyl 4-methoxybutanoate
CID 58361427
1-(4-methoxybutanoyl)-4-methylpiperidine-4-carbothioamide
CID 107161082
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-(4-iodopiperazin-1-yl)-4-methoxybutan-1-one
CID 174268903
1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 99946284
4-cyclohexyl-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 80707393
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one (CID 107406466) is 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one is COCCCC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one?
The InChIKey is MMBJXUOTTKAJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(15)6-4-8-13(9-7-12)11(14)5-3-10-16-2/h15H,3-10H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one has a molecular weight of 229.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 107406466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).