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

C23H42O2 — CID 90238560

IUPAC2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
SMILESC/C(=C\CCC1(C)OCC(C)(C)CO1)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C23H42O2/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/h13,15,19H,8-12,14,16-18H2,1-7H3/b20-13+,21-15+
InChIKeyFXNSHWHIANEXDB-RSKMIKRQSA-N
MW350.59 g/mol
LogP7.05
Rot. Bonds10

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

2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane (PubChem CID 90238560) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
PubChem CID90238560
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane
SMILESC/C(=C\CCC1(C)OCC(C)(C)CO1)CC/C=C(\C)CCCC(C)C
InChIInChI=1S/C23H42O2/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/h13,15,19H,8-12,14,16-18H2,1-7H3/b20-13+,21-15+
InChIKeyFXNSHWHIANEXDB-RSKMIKRQSA-N
XLogP7.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.05
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-dienyl]-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane (CID 90238560) is 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane is C/C(=C\CCC1(C)OCC(C)(C)CO1)CC/C=C(\C)CCCC(C)C.
What is the InChIKey of 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane?
The InChIKey is FXNSHWHIANEXDB-RSKMIKRQSA-N. The full InChI is InChI=1S/C23H42O2/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/h13,15,19H,8-12,14,16-18H2,1-7H3/b20-13+,21-15+.
What are the key properties of 2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane?
2,5,5-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7-dienyl]-1,3-dioxane has a molecular weight of 350.59 g/mol, XLogP of 7.05, 10 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-dienyl]-1,3-dioxane is sourced from PubChem (CID 90238560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).