3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one

C17H26O2 — CID 559104

IUPAC3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one
SMILESCCCCC(=O)C(C)(C(C)C)C(O)c1ccccc1
InChIInChI=1S/C17H26O2/c1-5-6-12-15(18)17(4,13(2)3)16(19)14-10-8-7-9-11-14/h7-11,13,16,19H,5-6,12H2,1-4H3
InChIKeyAFTFRXZRXLDFGT-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.14
Rot. Bonds7

About 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one

3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one (PubChem CID 559104) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one
PubChem CID559104
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one
SMILESCCCCC(=O)C(C)(C(C)C)C(O)c1ccccc1
InChIInChI=1S/C17H26O2/c1-5-6-12-15(18)17(4,13(2)3)16(19)14-10-8-7-9-11-14/h7-11,13,16,19H,5-6,12H2,1-4H3
InChIKeyAFTFRXZRXLDFGT-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one (CID 559104) is 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one is CCCCC(=O)C(C)(C(C)C)C(O)c1ccccc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one?
The InChIKey is AFTFRXZRXLDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-6-12-15(18)17(4,13(2)3)16(19)14-10-8-7-9-11-14/h7-11,13,16,19H,5-6,12H2,1-4H3.
What are the key properties of 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one?
3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one has a molecular weight of 262.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-2,3-dimethyloctan-4-one is sourced from PubChem (CID 559104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).