3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one

C14H27NO2 — CID 166782894

IUPAC3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one
SMILESCCC(C)(CC)CC(=O)N1CCCC(O)CC1
InChIInChI=1S/C14H27NO2/c1-4-14(3,5-2)11-13(17)15-9-6-7-12(16)8-10-15/h12,16H,4-11H2,1-3H3
InChIKeyCQJKBGAHHMPQDM-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.58
Rot. Bonds4

About 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one

3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one (PubChem CID 166782894) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one
PubChem CID166782894
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one
SMILESCCC(C)(CC)CC(=O)N1CCCC(O)CC1
InChIInChI=1S/C14H27NO2/c1-4-14(3,5-2)11-13(17)15-9-6-7-12(16)8-10-15/h12,16H,4-11H2,1-3H3
InChIKeyCQJKBGAHHMPQDM-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
CID 43437398
1-(4-hydroxypiperidin-1-yl)-3-iodo-3-methylbutan-1-one
CID 167278435
ethane;1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 145216334
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 107214953
3-amino-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
CID 64677870
1-(4-hydroxyazepan-1-yl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 131918733
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140
2-ethoxy-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391718
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one?
The IUPAC name of 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one (CID 166782894) is 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one?
The canonical SMILES for 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one is CCC(C)(CC)CC(=O)N1CCCC(O)CC1.
What is the InChIKey of 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one?
The InChIKey is CQJKBGAHHMPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-14(3,5-2)11-13(17)15-9-6-7-12(16)8-10-15/h12,16H,4-11H2,1-3H3.
What are the key properties of 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one?
3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one has a molecular weight of 241.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 166782894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).