5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane

C20H38O2 — CID 54285850

IUPAC5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane
SMILESC=CCCCCCCCCCC1(CCC)OCC(C)(C)CO1
InChIInChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-14-16-20(15-6-2)21-17-19(3,4)18-22-20/h5H,1,6-18H2,2-4H3
InChIKeyRUAWNEITHXAWSM-UHFFFAOYSA-N
MW310.52 g/mol
LogP6.25
Rot. Bonds12

About 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane

5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane (PubChem CID 54285850) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane.

Molecular Properties

Compound Name5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane
PubChem CID54285850
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane
SMILESC=CCCCCCCCCCC1(CCC)OCC(C)(C)CO1
InChIInChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-14-16-20(15-6-2)21-17-19(3,4)18-22-20/h5H,1,6-18H2,2-4H3
InChIKeyRUAWNEITHXAWSM-UHFFFAOYSA-N
XLogP6.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane?
The IUPAC name of 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane (CID 54285850) is 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane.
What is the SMILES notation for 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane?
The canonical SMILES for 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane is C=CCCCCCCCCCC1(CCC)OCC(C)(C)CO1.
What is the InChIKey of 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane?
The InChIKey is RUAWNEITHXAWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-7-8-9-10-11-12-13-14-16-20(15-6-2)21-17-19(3,4)18-22-20/h5H,1,6-18H2,2-4H3.
What are the key properties of 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane?
5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane has a molecular weight of 310.52 g/mol, XLogP of 6.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-propyl-2-undec-10-enyl-1,3-dioxane is sourced from PubChem (CID 54285850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).