5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one

C10H20O2 — CID 90941322

IUPAC5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one
SMILESCC(=O)C(C)(CC(C)O)C(C)C
InChIInChI=1S/C10H20O2/c1-7(2)10(5,9(4)12)6-8(3)11/h7-8,11H,6H2,1-5H3
InChIKeyQTFDFRBMLMULTK-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds4

About 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one

5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one (PubChem CID 90941322) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one.

Molecular Properties

Compound Name5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one
PubChem CID90941322
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one
SMILESCC(=O)C(C)(CC(C)O)C(C)C
InChIInChI=1S/C10H20O2/c1-7(2)10(5,9(4)12)6-8(3)11/h7-8,11H,6H2,1-5H3
InChIKeyQTFDFRBMLMULTK-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one?
The IUPAC name of 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one (CID 90941322) is 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one.
What is the SMILES notation for 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one?
The canonical SMILES for 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one is CC(=O)C(C)(CC(C)O)C(C)C.
What is the InChIKey of 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one?
The InChIKey is QTFDFRBMLMULTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)10(5,9(4)12)6-8(3)11/h7-8,11H,6H2,1-5H3.
What are the key properties of 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one?
5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methyl-3-propan-2-ylhexan-2-one is sourced from PubChem (CID 90941322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).