5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane

C21H40O2 — CID 69287629

IUPAC5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(CCCCCCCCCCCC)COC(C)(C)OC1
InChIInChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-17-21(16-6-2)18-22-20(3,4)23-19-21/h6H,2,5,7-19H2,1,3-4H3
InChIKeyNLTMNMPOFYXNHY-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.64
Rot. Bonds13

About 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane

5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane (PubChem CID 69287629) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
PubChem CID69287629
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
SMILESC=CCC1(CCCCCCCCCCCC)COC(C)(C)OC1
InChIInChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-17-21(16-6-2)18-22-20(3,4)23-19-21/h6H,2,5,7-19H2,1,3-4H3
InChIKeyNLTMNMPOFYXNHY-UHFFFAOYSA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.64
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-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The IUPAC name of 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane (CID 69287629) is 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The canonical SMILES for 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane is C=CCC1(CCCCCCCCCCCC)COC(C)(C)OC1.
What is the InChIKey of 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
The InChIKey is NLTMNMPOFYXNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-17-21(16-6-2)18-22-20(3,4)23-19-21/h6H,2,5,7-19H2,1,3-4H3.
What are the key properties of 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane?
5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane has a molecular weight of 324.55 g/mol, XLogP of 6.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 69287629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).