2-hydroxy-5,5-dimethylhexan-3-one

C8H16O2 — CID 90687432

IUPAC2-hydroxy-5,5-dimethylhexan-3-one
SMILESCC(O)C(=O)CC(C)(C)C
InChIInChI=1S/C8H16O2/c1-6(9)7(10)5-8(2,3)4/h6,9H,5H2,1-4H3
InChIKeyYHNLDSVEGFDTGY-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds2

About 2-hydroxy-5,5-dimethylhexan-3-one

2-hydroxy-5,5-dimethylhexan-3-one (PubChem CID 90687432) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-hydroxy-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name2-hydroxy-5,5-dimethylhexan-3-one
PubChem CID90687432
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-hydroxy-5,5-dimethylhexan-3-one
SMILESCC(O)C(=O)CC(C)(C)C
InChIInChI=1S/C8H16O2/c1-6(9)7(10)5-8(2,3)4/h6,9H,5H2,1-4H3
InChIKeyYHNLDSVEGFDTGY-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5,5-dimethylhexan-3-one?
The IUPAC name of 2-hydroxy-5,5-dimethylhexan-3-one (CID 90687432) is 2-hydroxy-5,5-dimethylhexan-3-one.
What is the SMILES notation for 2-hydroxy-5,5-dimethylhexan-3-one?
The canonical SMILES for 2-hydroxy-5,5-dimethylhexan-3-one is CC(O)C(=O)CC(C)(C)C.
What is the InChIKey of 2-hydroxy-5,5-dimethylhexan-3-one?
The InChIKey is YHNLDSVEGFDTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-6(9)7(10)5-8(2,3)4/h6,9H,5H2,1-4H3.
What are the key properties of 2-hydroxy-5,5-dimethylhexan-3-one?
2-hydroxy-5,5-dimethylhexan-3-one has a molecular weight of 144.21 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5,5-dimethylhexan-3-one is sourced from PubChem (CID 90687432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).