3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one

C13H18O2 — CID 14249637

IUPAC3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one
SMILESCC(C)(O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-12(2,13(3,4)15)11(14)10-8-6-5-7-9-10/h5-9,15H,1-4H3
InChIKeyDOYUSHMQEZWDLC-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.67
Rot. Bonds3

About 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one

3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one (PubChem CID 14249637) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one
PubChem CID14249637
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one
SMILESCC(C)(O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-12(2,13(3,4)15)11(14)10-8-6-5-7-9-10/h5-9,15H,1-4H3
InChIKeyDOYUSHMQEZWDLC-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one?
The IUPAC name of 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one (CID 14249637) is 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one.
What is the SMILES notation for 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one?
The canonical SMILES for 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one is CC(C)(O)C(C)(C)C(=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one?
The InChIKey is DOYUSHMQEZWDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2,13(3,4)15)11(14)10-8-6-5-7-9-10/h5-9,15H,1-4H3.
What are the key properties of 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one?
3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,3-trimethyl-1-phenylbutan-1-one is sourced from PubChem (CID 14249637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).