5-hydroxy-2,6,7-trimethyloctan-3-one

C11H22O2 — CID 157142869

IUPAC5-hydroxy-2,6,7-trimethyloctan-3-one
SMILESCC(C)C(=O)CC(O)C(C)C(C)C
InChIInChI=1S/C11H22O2/c1-7(2)9(5)11(13)6-10(12)8(3)4/h7-9,11,13H,6H2,1-5H3
InChIKeyNKEOGECGQDPBDT-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.25
Rot. Bonds5

About 5-hydroxy-2,6,7-trimethyloctan-3-one

5-hydroxy-2,6,7-trimethyloctan-3-one (PubChem CID 157142869) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 5-hydroxy-2,6,7-trimethyloctan-3-one.

Molecular Properties

Compound Name5-hydroxy-2,6,7-trimethyloctan-3-one
PubChem CID157142869
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name5-hydroxy-2,6,7-trimethyloctan-3-one
SMILESCC(C)C(=O)CC(O)C(C)C(C)C
InChIInChI=1S/C11H22O2/c1-7(2)9(5)11(13)6-10(12)8(3)4/h7-9,11,13H,6H2,1-5H3
InChIKeyNKEOGECGQDPBDT-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 89154230
5-hydroxy-2-methylhexan-3-one
CID 536853
6-methyl-3-propan-2-ylheptane-2,5-dione
CID 90730918
4,5-dihydroxy-1,1-bis(sulfanyl)hexan-2-one
CID 142967324
bis(2,5-dimethylhexan-3-one);2,4-dimethylpentane;2,4-dimethylpentan-3-one
CID 167659138
6-fluoro-5-(fluoromethyl)-2-methylhexan-3-one
CID 158464298
2,9-dimethyldecane-3,7-dione;2,10-dimethylundecane-4,8-dione
CID 167631647
2-methyl-5-propyloctan-3-one
CID 130340917
(5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-dimethylheptan-3-one
CID 101412599
5-(hydroxymethyl)-2-methylheptan-3-one
CID 158323441
2-chloro-5-methyl-4-oxohexanoic acid
CID 88681790
5-hydroxy-2,8-dimethyldecan-3-one
CID 155640629

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6,7-trimethyloctan-3-one?
The IUPAC name of 5-hydroxy-2,6,7-trimethyloctan-3-one (CID 157142869) is 5-hydroxy-2,6,7-trimethyloctan-3-one.
What is the SMILES notation for 5-hydroxy-2,6,7-trimethyloctan-3-one?
The canonical SMILES for 5-hydroxy-2,6,7-trimethyloctan-3-one is CC(C)C(=O)CC(O)C(C)C(C)C.
What is the InChIKey of 5-hydroxy-2,6,7-trimethyloctan-3-one?
The InChIKey is NKEOGECGQDPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-7(2)9(5)11(13)6-10(12)8(3)4/h7-9,11,13H,6H2,1-5H3.
What are the key properties of 5-hydroxy-2,6,7-trimethyloctan-3-one?
5-hydroxy-2,6,7-trimethyloctan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6,7-trimethyloctan-3-one is sourced from PubChem (CID 157142869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).