6-hydroxy-2,4,4-trimethylhexan-3-one

C9H18O2 — CID 11615211

IUPAC6-hydroxy-2,4,4-trimethylhexan-3-one
SMILESCC(C)C(=O)C(C)(C)CCO
InChIInChI=1S/C9H18O2/c1-7(2)8(11)9(3,4)5-6-10/h7,10H,5-6H2,1-4H3
InChIKeyDYSXSXNRMOHHBE-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.62
Rot. Bonds4

About 6-hydroxy-2,4,4-trimethylhexan-3-one

6-hydroxy-2,4,4-trimethylhexan-3-one (PubChem CID 11615211) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 6-hydroxy-2,4,4-trimethylhexan-3-one.

Molecular Properties

Compound Name6-hydroxy-2,4,4-trimethylhexan-3-one
PubChem CID11615211
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name6-hydroxy-2,4,4-trimethylhexan-3-one
SMILESCC(C)C(=O)C(C)(C)CCO
InChIInChI=1S/C9H18O2/c1-7(2)8(11)9(3,4)5-6-10/h7,10H,5-6H2,1-4H3
InChIKeyDYSXSXNRMOHHBE-UHFFFAOYSA-N
XLogP1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,4,4-trimethylhexan-3-one?
The IUPAC name of 6-hydroxy-2,4,4-trimethylhexan-3-one (CID 11615211) is 6-hydroxy-2,4,4-trimethylhexan-3-one.
What is the SMILES notation for 6-hydroxy-2,4,4-trimethylhexan-3-one?
The canonical SMILES for 6-hydroxy-2,4,4-trimethylhexan-3-one is CC(C)C(=O)C(C)(C)CCO.
What is the InChIKey of 6-hydroxy-2,4,4-trimethylhexan-3-one?
The InChIKey is DYSXSXNRMOHHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)8(11)9(3,4)5-6-10/h7,10H,5-6H2,1-4H3.
What are the key properties of 6-hydroxy-2,4,4-trimethylhexan-3-one?
6-hydroxy-2,4,4-trimethylhexan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,4-trimethylhexan-3-one is sourced from PubChem (CID 11615211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).