5-hydroxy-5-methyloctan-3-one

C9H18O2 — CID 87431906

IUPAC5-hydroxy-5-methyloctan-3-one
SMILESCCCC(C)(O)CC(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-9(3,11)7-8(10)5-2/h11H,4-7H2,1-3H3
InChIKeyZUOVJTPQQMYTBY-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.91
Rot. Bonds5

About 5-hydroxy-5-methyloctan-3-one

5-hydroxy-5-methyloctan-3-one (PubChem CID 87431906) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-hydroxy-5-methyloctan-3-one.

Molecular Properties

Compound Name5-hydroxy-5-methyloctan-3-one
PubChem CID87431906
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-hydroxy-5-methyloctan-3-one
SMILESCCCC(C)(O)CC(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-9(3,11)7-8(10)5-2/h11H,4-7H2,1-3H3
InChIKeyZUOVJTPQQMYTBY-UHFFFAOYSA-N
XLogP1.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dihydroxyhexan-3-one
CID 57119015
3-hydroxy-3-methylhexanehydrazide
CID 59409443
7-hydroxy-7-methylundecan-5-one
CID 121007959
5-hydroxy-5,6-dimethylheptan-3-one
CID 134924027
4,4,6,6-tetramethyl-8-oxodecanoic acid
CID 89192992
6-hydroxy-6-methylnonan-2-one
CID 90772739
(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one
CID 14831813
sodium;hydride;3-methylhexan-3-ol
CID 175384887
(2R)-1-amino-2-methylpentan-2-ol
CID 51381277
5-amino-5-methylheptan-3-one
CID 21330457
carbanide;3,3-dimethylheptane-1,5-dione;yttrium
CID 157371416
4-hydroxy-4-methyltetradecan-2-one
CID 174972394

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methyloctan-3-one?
The IUPAC name of 5-hydroxy-5-methyloctan-3-one (CID 87431906) is 5-hydroxy-5-methyloctan-3-one.
What is the SMILES notation for 5-hydroxy-5-methyloctan-3-one?
The canonical SMILES for 5-hydroxy-5-methyloctan-3-one is CCCC(C)(O)CC(=O)CC.
What is the InChIKey of 5-hydroxy-5-methyloctan-3-one?
The InChIKey is ZUOVJTPQQMYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-9(3,11)7-8(10)5-2/h11H,4-7H2,1-3H3.
What are the key properties of 5-hydroxy-5-methyloctan-3-one?
5-hydroxy-5-methyloctan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methyloctan-3-one is sourced from PubChem (CID 87431906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).