1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one

C19H20O2 — CID 744417

IUPAC1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one
SMILESCC(C)=CC(=O)CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2/c1-15(2)13-18(20)14-19(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,21H,14H2,1-2H3
InChIKeyIGQLSYIWHPQCAH-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.85
Rot. Bonds5

About 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one

1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one (PubChem CID 744417) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one.

Molecular Properties

Compound Name1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one
PubChem CID744417
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one
SMILESCC(C)=CC(=O)CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2/c1-15(2)13-18(20)14-19(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,21H,14H2,1-2H3
InChIKeyIGQLSYIWHPQCAH-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one?
The IUPAC name of 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one (CID 744417) is 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one.
What is the SMILES notation for 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one?
The canonical SMILES for 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one is CC(C)=CC(=O)CC(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one?
The InChIKey is IGQLSYIWHPQCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-15(2)13-18(20)14-19(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,21H,14H2,1-2H3.
What are the key properties of 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one?
1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one has a molecular weight of 280.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methyl-1,1-diphenylhex-4-en-3-one is sourced from PubChem (CID 744417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).