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

C10H20O2 — CID 134296444

IUPAC4-hydroxy-2,6,6-trimethylheptan-3-one
SMILESCC(C)C(=O)C(O)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(2)9(12)8(11)6-10(3,4)5/h7-8,11H,6H2,1-5H3
InChIKeyHSILOBFIBJYXMG-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds3

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

4-hydroxy-2,6,6-trimethylheptan-3-one (PubChem CID 134296444) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-hydroxy-2,6,6-trimethylheptan-3-one.

Molecular Properties

Compound Name4-hydroxy-2,6,6-trimethylheptan-3-one
PubChem CID134296444
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-hydroxy-2,6,6-trimethylheptan-3-one
SMILESCC(C)C(=O)C(O)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-7(2)9(12)8(11)6-10(3,4)5/h7-8,11H,6H2,1-5H3
InChIKeyHSILOBFIBJYXMG-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

(4R)-4-hydroxy-2,6,6-trimethylheptan-3-one
CID 164836555
methyl (2R)-2-hydroxy-4,4-dimethylpentanoate
CID 59424547
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
3-hydroxy-5-methyl-4-oxohexanoate
CID 165382427
2-hydroxy-3,5,5-trimethylhexanoic acid
CID 83906054
4-hydroxy-2,8-dimethylnonane-3,7-dione
CID 58193316
(4R,5S)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298947
(4S,5R)-4-hydroxy-2,2,5,7,7-pentamethyloctan-3-one
CID 153298932
5,5-dimethylhexane-1,3-diol;2-methylpropanoic acid
CID 158624014
2-hydroxy-4,4-dimethylpentanoic acid;3-hydroxy-2,2-dimethylpropanoic acid
CID 87194957
4-hydroxy-2-methyl-6-(methylamino)hexan-3-one
CID 88928528

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,6,6-trimethylheptan-3-one?
The IUPAC name of 4-hydroxy-2,6,6-trimethylheptan-3-one (CID 134296444) is 4-hydroxy-2,6,6-trimethylheptan-3-one.
What is the SMILES notation for 4-hydroxy-2,6,6-trimethylheptan-3-one?
The canonical SMILES for 4-hydroxy-2,6,6-trimethylheptan-3-one is CC(C)C(=O)C(O)CC(C)(C)C.
What is the InChIKey of 4-hydroxy-2,6,6-trimethylheptan-3-one?
The InChIKey is HSILOBFIBJYXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)9(12)8(11)6-10(3,4)5/h7-8,11H,6H2,1-5H3.
What are the key properties of 4-hydroxy-2,6,6-trimethylheptan-3-one?
4-hydroxy-2,6,6-trimethylheptan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6,6-trimethylheptan-3-one is sourced from PubChem (CID 134296444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).