6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane

C39H60O3 — CID 71597864

IUPAC6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)OCC(/C=C/c2ccccc2)(c2ccccc2)OO1
InChIInChI=1S/C39H60O3/c1-3-5-7-9-11-13-15-17-25-32-39(33-26-18-16-14-12-10-8-6-4-2)40-35-38(41-42-39,37-29-23-20-24-30-37)34-31-36-27-21-19-22-28-36/h19-24,27-31,34H,3-18,25-26,32-33,35H2,1-2H3/b34-31+
InChIKeyHJMXZWQJBUUFOF-WUVHBKSUSA-N
MW576.91 g/mol
LogP12.11
Rot. Bonds23

About 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane

6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane (PubChem CID 71597864) has the molecular formula C39H60O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane.

Molecular Properties

Compound Name6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane
PubChem CID71597864
Molecular FormulaC39H60O3
Molecular Weight576.91 g/mol
Exact Mass576.45
IUPAC Name6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane
SMILESCCCCCCCCCCCC1(CCCCCCCCCCC)OCC(/C=C/c2ccccc2)(c2ccccc2)OO1
InChIInChI=1S/C39H60O3/c1-3-5-7-9-11-13-15-17-25-32-39(33-26-18-16-14-12-10-8-6-4-2)40-35-38(41-42-39,37-29-23-20-24-30-37)34-31-36-27-21-19-22-28-36/h19-24,27-31,34H,3-18,25-26,32-33,35H2,1-2H3/b34-31+
InChIKeyHJMXZWQJBUUFOF-WUVHBKSUSA-N
XLogP12.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dicumyl peroxide
CID 6641
2,5-Dimethoxy-2,5-diphenyl-1,4-dioxane
CID 5059104
Rel-(4a'R,7a'R)-6',7a'-bis(4-fluorophenyl)-4a',7a'-dihydro-7'H-spiro[cyclopentane-1,3'-cyclopenta[e][1,2,4]trioxine]
CID 9976417
2,3-Diphenyl-1,4-dioxane
CID 271103
1,3-Dioxane, 4,4-dimethyl-2,6-diphenyl-
CID 53425980
3-Methoxy-3-phenyl-1,2-dioxaspiro[5.5]undec-4-ene
CID 10753836
3-[1-(4-Fluorophenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784680
Pentatroxane
CID 503994
alpha-(1,1-Diethoxyethyl)-alpha-phenylbenzenemethanol
CID 101228
Diethoxydiphenylmethane
CID 11780130
3-(1-Phenylethenyl)-1,2,5-trioxaspiro[5.5]undecane
CID 14784677
3-[1-(4-Methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 14784678

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane?
The IUPAC name of 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane (CID 71597864) is 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane.
What is the SMILES notation for 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane?
The canonical SMILES for 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane is CCCCCCCCCCCC1(CCCCCCCCCCC)OCC(/C=C/c2ccccc2)(c2ccccc2)OO1.
What is the InChIKey of 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane?
The InChIKey is HJMXZWQJBUUFOF-WUVHBKSUSA-N. The full InChI is InChI=1S/C39H60O3/c1-3-5-7-9-11-13-15-17-25-32-39(33-26-18-16-14-12-10-8-6-4-2)40-35-38(41-42-39,37-29-23-20-24-30-37)34-31-36-27-21-19-22-28-36/h19-24,27-31,34H,3-18,25-26,32-33,35H2,1-2H3/b34-31+.
What are the key properties of 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane?
6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane has a molecular weight of 576.91 g/mol, XLogP of 12.11, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-6-[(E)-2-phenylethenyl]-3,3-di(undecyl)-1,2,4-trioxane is sourced from PubChem (CID 71597864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).