1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one

C16H31NO2 — CID 62372863

IUPAC1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCCC(CCO)C1)CC(C)(C)C
InChIInChI=1S/C16H31NO2/c1-13(11-16(2,3)4)10-15(19)17-8-5-6-14(12-17)7-9-18/h13-14,18H,5-12H2,1-4H3
InChIKeyJEKQUPXLTBWUMS-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.07
Rot. Bonds5

About 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one

1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 62372863) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID62372863
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)N1CCCC(CCO)C1)CC(C)(C)C
InChIInChI=1S/C16H31NO2/c1-13(11-16(2,3)4)10-15(19)17-8-5-6-14(12-17)7-9-18/h13-14,18H,5-12H2,1-4H3
InChIKeyJEKQUPXLTBWUMS-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 107217001
2-tert-butylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 55064897
2-chloro-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107216511
2-cyclohexyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372498
3,3,3-trifluoro-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310164
propan-2-yl 3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 62356607
2-ethoxy-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372171
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
CID 115313983
(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
3-bromo-1-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107216510
4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 107214215
1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 62356771

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one (CID 62372863) is 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCCC(CCO)C1)CC(C)(C)C.
What is the InChIKey of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is JEKQUPXLTBWUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-13(11-16(2,3)4)10-15(19)17-8-5-6-14(12-17)7-9-18/h13-14,18H,5-12H2,1-4H3.
What are the key properties of 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one?
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 269.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 62372863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).