5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one

C13H26O2 — CID 134963652

IUPAC5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one
SMILESCCC(O)(CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-8-13(15,12(5,6)7)9-10(14)11(2,3)4/h15H,8-9H2,1-7H3
InChIKeyIRSNHUSFQKSGDH-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.18
Rot. Bonds3

About 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one

5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one (PubChem CID 134963652) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one.

Molecular Properties

Compound Name5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one
PubChem CID134963652
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one
SMILESCCC(O)(CC(=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O2/c1-8-13(15,12(5,6)7)9-10(14)11(2,3)4/h15H,8-9H2,1-7H3
InChIKeyIRSNHUSFQKSGDH-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one?
The IUPAC name of 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one (CID 134963652) is 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one.
What is the SMILES notation for 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one?
The canonical SMILES for 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one is CCC(O)(CC(=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one?
The InChIKey is IRSNHUSFQKSGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-8-13(15,12(5,6)7)9-10(14)11(2,3)4/h15H,8-9H2,1-7H3.
What are the key properties of 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one?
5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one has a molecular weight of 214.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-hydroxy-2,2,6,6-tetramethylheptan-3-one is sourced from PubChem (CID 134963652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).