2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane

C25H50O2 — CID 135266796

IUPAC2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane
SMILESCC(C)CCCC(C)CCCC(CCCC1(C)OCC(C)(C)CO1)C(C)C
InChIInChI=1S/C25H50O2/c1-20(2)12-9-13-22(5)14-10-15-23(21(3)4)16-11-17-25(8)26-18-24(6,7)19-27-25/h20-23H,9-19H2,1-8H3
InChIKeyBFFNAGUBBUZMSV-UHFFFAOYSA-N
MW382.67 g/mol
LogP7.85
Rot. Bonds13

About 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane

2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane (PubChem CID 135266796) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane
PubChem CID135266796
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane
SMILESCC(C)CCCC(C)CCCC(CCCC1(C)OCC(C)(C)CO1)C(C)C
InChIInChI=1S/C25H50O2/c1-20(2)12-9-13-22(5)14-10-15-23(21(3)4)16-11-17-25(8)26-18-24(6,7)19-27-25/h20-23H,9-19H2,1-8H3
InChIKeyBFFNAGUBBUZMSV-UHFFFAOYSA-N
XLogP7.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane?
The IUPAC name of 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane (CID 135266796) is 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane?
The canonical SMILES for 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane is CC(C)CCCC(C)CCCC(CCCC1(C)OCC(C)(C)CO1)C(C)C.
What is the InChIKey of 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane?
The InChIKey is BFFNAGUBBUZMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-20(2)12-9-13-22(5)14-10-15-23(21(3)4)16-11-17-25(8)26-18-24(6,7)19-27-25/h20-23H,9-19H2,1-8H3.
What are the key properties of 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane?
2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane has a molecular weight of 382.67 g/mol, XLogP of 7.85, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,12-dimethyl-4-propan-2-yltridecyl)-2,5,5-trimethyl-1,3-dioxane is sourced from PubChem (CID 135266796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).