5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane

C49H96O2 — CID 123714454

IUPAC5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane
SMILESC=C(CCCCC1COC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)OC1)C(C)C
InChIInChI=1S/C49H96O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-49(50-44-48(45-51-49)41-37-36-40-47(5)46(3)4)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46,48H,5-45H2,1-4H3
InChIKeyOAJCKQYIUQGNJV-UHFFFAOYSA-N
MW717.30 g/mol
LogP17.42
Rot. Bonds40

About 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane

5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane (PubChem CID 123714454) has the molecular formula C49H96O2 and a molecular weight of 717.30 g/mol. Its IUPAC name is 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane.

Molecular Properties

Compound Name5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane
PubChem CID123714454
Molecular FormulaC49H96O2
Molecular Weight717.30 g/mol
Exact Mass716.74
IUPAC Name5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane
SMILESC=C(CCCCC1COC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)OC1)C(C)C
InChIInChI=1S/C49H96O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-49(50-44-48(45-51-49)41-37-36-40-47(5)46(3)4)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46,48H,5-45H2,1-4H3
InChIKeyOAJCKQYIUQGNJV-UHFFFAOYSA-N
XLogP17.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.30
LogP ≤ 517.42
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-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane?
The IUPAC name of 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane (CID 123714454) is 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane.
What is the SMILES notation for 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane?
The canonical SMILES for 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane is C=C(CCCCC1COC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)OC1)C(C)C.
What is the InChIKey of 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane?
The InChIKey is OAJCKQYIUQGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96O2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42-49(50-44-48(45-51-49)41-37-36-40-47(5)46(3)4)43-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46,48H,5-45H2,1-4H3.
What are the key properties of 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane?
5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane has a molecular weight of 717.30 g/mol, XLogP of 17.42, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methyl-5-methylideneheptyl)-2,2-dioctadecyl-1,3-dioxane is sourced from PubChem (CID 123714454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).