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

C13H25NO2 — CID 107406032

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO2/c1-3-4-5-7-12(15)14-10-6-8-13(2,16)9-11-14/h16H,3-11H2,1-2H3
InChIKeyRSIKLLXEHRCQGI-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.33
Rot. Bonds4

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

1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one (PubChem CID 107406032) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
PubChem CID107406032
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one
SMILESCCCCCC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO2/c1-3-4-5-7-12(15)14-10-6-8-13(2,16)9-11-14/h16H,3-11H2,1-2H3
InChIKeyRSIKLLXEHRCQGI-UHFFFAOYSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-4-methylazepan-1-yl)heptan-1-one
CID 107406036
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-(4-hydroxy-4-methylazepan-1-yl)-4-methoxybutan-1-one
CID 107406466
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-[4-(hydroxymethyl)-4-methylazepan-1-yl]pentan-1-one
CID 175951578
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
CID 107406453
1-[4-methyl-4-(methylamino)piperidin-1-yl]hexan-1-one
CID 115304579
N-butyl-4-hydroxy-4-methylazepane-1-carboxamide
CID 107404101
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
4-methyl-1-octanoylpiperidine-4-carbonitrile
CID 113364826
4-ethoxy-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 80707058

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one (CID 107406032) is 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one is CCCCCC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one?
The InChIKey is RSIKLLXEHRCQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-7-12(15)14-10-6-8-13(2,16)9-11-14/h16H,3-11H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)hexan-1-one is sourced from PubChem (CID 107406032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).