2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane

C23H44O2 — CID 90238858

IUPAC2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
SMILESC/C(=C/CCC1(C)OCC(C)(C)CO1)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H44O2/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/h15,19-20H,8-14,16-18H2,1-7H3/b21-15-/t20-/m1/s1
InChIKeyHALGESSBEJXZMN-YLCCHKQJSA-N
MW352.60 g/mol
LogP7.13
Rot. Bonds11

About 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane

2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane (PubChem CID 90238858) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
PubChem CID90238858
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane
SMILESC/C(=C/CCC1(C)OCC(C)(C)CO1)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H44O2/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/h15,19-20H,8-14,16-18H2,1-7H3/b21-15-/t20-/m1/s1
InChIKeyHALGESSBEJXZMN-YLCCHKQJSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.13
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-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane (CID 90238858) is 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane is C/C(=C/CCC1(C)OCC(C)(C)CO1)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
The InChIKey is HALGESSBEJXZMN-YLCCHKQJSA-N. The full InChI is InChI=1S/C23H44O2/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/h15,19-20H,8-14,16-18H2,1-7H3/b21-15-/t20-/m1/s1.
What are the key properties of 2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane?
2,5,5-trimethyl-2-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane has a molecular weight of 352.60 g/mol, XLogP of 7.13, 11 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-[(Z,8R)-4,8,12-trimethyltridec-3-enyl]-1,3-dioxane is sourced from PubChem (CID 90238858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).