6-hydroxy-5-methylhexan-2-one

C7H14O2 — CID 10877153

IUPAC6-hydroxy-5-methylhexan-2-one
SMILESCC(=O)CCC(C)CO
InChIInChI=1S/C7H14O2/c1-6(5-8)3-4-7(2)9/h6,8H,3-5H2,1-2H3
InChIKeyLTKDRWVSUUCKAG-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.98
Rot. Bonds4

About 6-hydroxy-5-methylhexan-2-one

6-hydroxy-5-methylhexan-2-one (PubChem CID 10877153) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 6-hydroxy-5-methylhexan-2-one.

Molecular Properties

Compound Name6-hydroxy-5-methylhexan-2-one
PubChem CID10877153
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name6-hydroxy-5-methylhexan-2-one
SMILESCC(=O)CCC(C)CO
InChIInChI=1S/C7H14O2/c1-6(5-8)3-4-7(2)9/h6,8H,3-5H2,1-2H3
InChIKeyLTKDRWVSUUCKAG-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 45085730
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CID 57155571
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CID 89151171
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CID 118181583
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CID 176833409
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CID 10012040
CID 10012040

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methylhexan-2-one?
The IUPAC name of 6-hydroxy-5-methylhexan-2-one (CID 10877153) is 6-hydroxy-5-methylhexan-2-one.
What is the SMILES notation for 6-hydroxy-5-methylhexan-2-one?
The canonical SMILES for 6-hydroxy-5-methylhexan-2-one is CC(=O)CCC(C)CO.
What is the InChIKey of 6-hydroxy-5-methylhexan-2-one?
The InChIKey is LTKDRWVSUUCKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(5-8)3-4-7(2)9/h6,8H,3-5H2,1-2H3.
What are the key properties of 6-hydroxy-5-methylhexan-2-one?
6-hydroxy-5-methylhexan-2-one has a molecular weight of 130.19 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methylhexan-2-one is sourced from PubChem (CID 10877153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).