5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane

C25H40O2 — CID 58792495

IUPAC5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C1OCC(C)(C)CO1
InChIInChI=1S/C25H40O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-24-26-18-25(6,7)19-27-24/h10-11,13,15-17,24H,8-9,12,14,18-19H2,1-7H3/b16-10+,21-13+,22-15+,23-17+
InChIKeyHYGCJBZKFAYIRI-AXZACKSLSA-N
MW372.59 g/mol
LogP7.31
Rot. Bonds9

About 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane

5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane (PubChem CID 58792495) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane.

Molecular Properties

Compound Name5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane
PubChem CID58792495
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C1OCC(C)(C)CO1
InChIInChI=1S/C25H40O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-24-26-18-25(6,7)19-27-24/h10-11,13,15-17,24H,8-9,12,14,18-19H2,1-7H3/b16-10+,21-13+,22-15+,23-17+
InChIKeyHYGCJBZKFAYIRI-AXZACKSLSA-N
XLogP7.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane?
The IUPAC name of 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane (CID 58792495) is 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane.
What is the SMILES notation for 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane?
The canonical SMILES for 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C1OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane?
The InChIKey is HYGCJBZKFAYIRI-AXZACKSLSA-N. The full InChI is InChI=1S/C25H40O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-24-26-18-25(6,7)19-27-24/h10-11,13,15-17,24H,8-9,12,14,18-19H2,1-7H3/b16-10+,21-13+,22-15+,23-17+.
What are the key properties of 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane?
5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane has a molecular weight of 372.59 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(1E,3E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,3,5,9,13-pentaenyl]-1,3-dioxane is sourced from PubChem (CID 58792495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).