1-hydroxy-5-methylhexan-3-one

C7H14O2 — CID 15546600

IUPAC1-hydroxy-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCO
InChIInChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h6,8H,3-5H2,1-2H3
InChIKeyWTRMKGBQLQHANW-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.98
Rot. Bonds4

About 1-hydroxy-5-methylhexan-3-one

1-hydroxy-5-methylhexan-3-one (PubChem CID 15546600) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-hydroxy-5-methylhexan-3-one.

Molecular Properties

Compound Name1-hydroxy-5-methylhexan-3-one
PubChem CID15546600
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-hydroxy-5-methylhexan-3-one
SMILESCC(C)CC(=O)CCO
InChIInChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h6,8H,3-5H2,1-2H3
InChIKeyWTRMKGBQLQHANW-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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methylhexan-3-one?
The IUPAC name of 1-hydroxy-5-methylhexan-3-one (CID 15546600) is 1-hydroxy-5-methylhexan-3-one.
What is the SMILES notation for 1-hydroxy-5-methylhexan-3-one?
The canonical SMILES for 1-hydroxy-5-methylhexan-3-one is CC(C)CC(=O)CCO.
What is the InChIKey of 1-hydroxy-5-methylhexan-3-one?
The InChIKey is WTRMKGBQLQHANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-6(2)5-7(9)3-4-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-hydroxy-5-methylhexan-3-one?
1-hydroxy-5-methylhexan-3-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 1-hydroxy-5-methylhexan-3-one is sourced from PubChem (CID 15546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).