5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol

C20H22O2 — CID 71489134

IUPAC5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol
SMILESCC(C)(C)C(O)C#CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2/c1-19(2,3)18(21)14-15-20(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,21-22H,1-3H3
InChIKeyDTWGRQPMRGVGDG-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.33
Rot. Bonds2

About 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol

5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol (PubChem CID 71489134) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol.

Molecular Properties

Compound Name5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol
PubChem CID71489134
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol
SMILESCC(C)(C)C(O)C#CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O2/c1-19(2,3)18(21)14-15-20(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,21-22H,1-3H3
InChIKeyDTWGRQPMRGVGDG-UHFFFAOYSA-N
XLogP3.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 569279
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CID 11145688
4-(diethylamino)-4-methyl-1,1-diphenylpent-2-yn-1-ol
CID 2835423
(4R)-4-anthracen-2-yl-1,1-diphenylpent-2-yn-1-ol
CID 86338505
bis(N,N-dimethylformamide);1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
CID 139195473
3-cyclopropyl-1,1-diphenylprop-2-yn-1-ol
CID 135071972
2,4-dimethyl-2-phenyl(313C)pentan-3-ol
CID 12036606
1,1-diphenylprop-2-yn-1-ol;ethane;rubidium(1+)
CID 157294897
benzyl-(5-hydroxy-2-methyl-5,5-diphenylpent-3-yn-2-yl)-dimethylazanium chloride
CID 44656249
bis(dihydroxy(diphenyl)phosphanium);2,5-dimethylhex-3-yne-2,5-diol
CID 175697648
1,1,5,5-tetraphenyl-4-(1,2,4-triazol-1-yl)pent-2-yne-1,5-diol
CID 5142471

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol?
The IUPAC name of 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol (CID 71489134) is 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol.
What is the SMILES notation for 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol?
The canonical SMILES for 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol is CC(C)(C)C(O)C#CC(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol?
The InChIKey is DTWGRQPMRGVGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-19(2,3)18(21)14-15-20(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,21-22H,1-3H3.
What are the key properties of 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol?
5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol has a molecular weight of 294.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,1-diphenylhex-2-yne-1,4-diol is sourced from PubChem (CID 71489134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).