2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one

C20H22O2 — CID 102088461

IUPAC2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one
SMILESC=C(C)C(C)(C)C(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2/c1-15(2)19(3,4)20(22,17-13-9-6-10-14-17)18(21)16-11-7-5-8-12-16/h5-14,22H,1H2,2-4H3
InChIKeyDGSXGLJJUKEEIN-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.36
Rot. Bonds5

About 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one

2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one (PubChem CID 102088461) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one.

Molecular Properties

Compound Name2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one
PubChem CID102088461
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one
SMILESC=C(C)C(C)(C)C(O)(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2/c1-15(2)19(3,4)20(22,17-13-9-6-10-14-17)18(21)16-11-7-5-8-12-16/h5-14,22H,1H2,2-4H3
InChIKeyDGSXGLJJUKEEIN-UHFFFAOYSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one?
The IUPAC name of 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one (CID 102088461) is 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one.
What is the SMILES notation for 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one?
The canonical SMILES for 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one is C=C(C)C(C)(C)C(O)(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one?
The InChIKey is DGSXGLJJUKEEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-15(2)19(3,4)20(22,17-13-9-6-10-14-17)18(21)16-11-7-5-8-12-16/h5-14,22H,1H2,2-4H3.
What are the key properties of 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one?
2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one has a molecular weight of 294.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3,4-trimethyl-1,2-diphenylpent-4-en-1-one is sourced from PubChem (CID 102088461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).