4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one

C11H22O2 — CID 131848438

IUPAC4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
SMILESCCC(C(=O)C(C)(C)C)C(C)(C)O
InChIInChI=1S/C11H22O2/c1-7-8(11(5,6)13)9(12)10(2,3)4/h8,13H,7H2,1-6H3
InChIKeyXZHHWWWUHJBLTH-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.40
Rot. Bonds3

About 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one

4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one (PubChem CID 131848438) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one.

Molecular Properties

Compound Name4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
PubChem CID131848438
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
SMILESCCC(C(=O)C(C)(C)C)C(C)(C)O
InChIInChI=1S/C11H22O2/c1-7-8(11(5,6)13)9(12)10(2,3)4/h8,13H,7H2,1-6H3
InChIKeyXZHHWWWUHJBLTH-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(4S)-4-hydroxy-2,2-dimethylhexan-3-one
CID 170275468
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one
CID 131857696
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
(4R)-4-amino-5-hydroxy-2,2,5-trimethylhexan-3-one
CID 88908613
2-ethyl-3-hydroxy-3,4-dimethylpentanoic acid
CID 62487077
(4R)-4-(diethylamino)-2,2-dimethylhexan-3-one
CID 59668998
3-hydroxy-2-(hydroxymethyl)-3-methylbutanoic acid
CID 175015418
4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
3-cyano-2-ethyl-3-hydroxybutanoic acid
CID 174847325

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one?
The IUPAC name of 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one (CID 131848438) is 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one.
What is the SMILES notation for 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one?
The canonical SMILES for 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one is CCC(C(=O)C(C)(C)C)C(C)(C)O.
What is the InChIKey of 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one?
The InChIKey is XZHHWWWUHJBLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-7-8(11(5,6)13)9(12)10(2,3)4/h8,13H,7H2,1-6H3.
What are the key properties of 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one?
4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one has a molecular weight of 186.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one is sourced from PubChem (CID 131848438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).