5-hydroxy-6-methylheptan-3-one

C8H16O2 — CID 10396949

IUPAC5-hydroxy-6-methylheptan-3-one
SMILESCCC(=O)CC(O)C(C)C
InChIInChI=1S/C8H16O2/c1-4-7(9)5-8(10)6(2)3/h6,8,10H,4-5H2,1-3H3
InChIKeyZKYXIJKEPDWBLH-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds4

About 5-hydroxy-6-methylheptan-3-one

5-hydroxy-6-methylheptan-3-one (PubChem CID 10396949) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 5-hydroxy-6-methylheptan-3-one.

Molecular Properties

Compound Name5-hydroxy-6-methylheptan-3-one
PubChem CID10396949
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name5-hydroxy-6-methylheptan-3-one
SMILESCCC(=O)CC(O)C(C)C
InChIInChI=1S/C8H16O2/c1-4-7(9)5-8(10)6(2)3/h6,8,10H,4-5H2,1-3H3
InChIKeyZKYXIJKEPDWBLH-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 5-hydroxy-6-methylheptan-3-one?
The IUPAC name of 5-hydroxy-6-methylheptan-3-one (CID 10396949) is 5-hydroxy-6-methylheptan-3-one.
What is the SMILES notation for 5-hydroxy-6-methylheptan-3-one?
The canonical SMILES for 5-hydroxy-6-methylheptan-3-one is CCC(=O)CC(O)C(C)C.
What is the InChIKey of 5-hydroxy-6-methylheptan-3-one?
The InChIKey is ZKYXIJKEPDWBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-7(9)5-8(10)6(2)3/h6,8,10H,4-5H2,1-3H3.
What are the key properties of 5-hydroxy-6-methylheptan-3-one?
5-hydroxy-6-methylheptan-3-one has a molecular weight of 144.21 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methylheptan-3-one is sourced from PubChem (CID 10396949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).