2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane

C23H40O2 — CID 90238654

IUPAC2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C23H40O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23/h11,13,15H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+
InChIKeyCFRXBAUWHKLGFC-RSKMIKRQSA-N
MW348.57 g/mol
LogP6.97
Rot. Bonds9

About 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane

2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane (PubChem CID 90238654) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane
PubChem CID90238654
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)OCC(C)(C)CO1
InChIInChI=1S/C23H40O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23/h11,13,15H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+
InChIKeyCFRXBAUWHKLGFC-RSKMIKRQSA-N
XLogP6.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.97
H-Bond Donors ≤ 50
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 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane (CID 90238654) is 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)OCC(C)(C)CO1.
What is the InChIKey of 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane?
The InChIKey is CFRXBAUWHKLGFC-RSKMIKRQSA-N. The full InChI is InChI=1S/C23H40O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-23(7)24-17-22(5,6)18-25-23/h11,13,15H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+.
What are the key properties of 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane?
2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane has a molecular weight of 348.57 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxane is sourced from PubChem (CID 90238654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).