2-(13,13-dimethyltetradecyl)-1,3-dioxane

C20H40O2 — CID 142794819

IUPAC2-(13,13-dimethyltetradecyl)-1,3-dioxane
SMILESCC(C)(C)CCCCCCCCCCCCC1OCCCO1
InChIInChI=1S/C20H40O2/c1-20(2,3)16-13-11-9-7-5-4-6-8-10-12-15-19-21-17-14-18-22-19/h19H,4-18H2,1-3H3
InChIKeyPGAPRUFDXNTXEA-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.48
Rot. Bonds12

About 2-(13,13-dimethyltetradecyl)-1,3-dioxane

2-(13,13-dimethyltetradecyl)-1,3-dioxane (PubChem CID 142794819) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-(13,13-dimethyltetradecyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(13,13-dimethyltetradecyl)-1,3-dioxane
PubChem CID142794819
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-(13,13-dimethyltetradecyl)-1,3-dioxane
SMILESCC(C)(C)CCCCCCCCCCCCC1OCCCO1
InChIInChI=1S/C20H40O2/c1-20(2,3)16-13-11-9-7-5-4-6-8-10-12-15-19-21-17-14-18-22-19/h19H,4-18H2,1-3H3
InChIKeyPGAPRUFDXNTXEA-UHFFFAOYSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(13,13-dimethyltetradecyl)-1,3-dioxane?
The IUPAC name of 2-(13,13-dimethyltetradecyl)-1,3-dioxane (CID 142794819) is 2-(13,13-dimethyltetradecyl)-1,3-dioxane.
What is the SMILES notation for 2-(13,13-dimethyltetradecyl)-1,3-dioxane?
The canonical SMILES for 2-(13,13-dimethyltetradecyl)-1,3-dioxane is CC(C)(C)CCCCCCCCCCCCC1OCCCO1.
What is the InChIKey of 2-(13,13-dimethyltetradecyl)-1,3-dioxane?
The InChIKey is PGAPRUFDXNTXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-20(2,3)16-13-11-9-7-5-4-6-8-10-12-15-19-21-17-14-18-22-19/h19H,4-18H2,1-3H3.
What are the key properties of 2-(13,13-dimethyltetradecyl)-1,3-dioxane?
2-(13,13-dimethyltetradecyl)-1,3-dioxane has a molecular weight of 312.54 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,13-dimethyltetradecyl)-1,3-dioxane is sourced from PubChem (CID 142794819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).