5,9-dimethyldeca-4,8-dienyl methanesulfonate

C13H24O3S — CID 57225431

IUPAC5,9-dimethyldeca-4,8-dienyl methanesulfonate
SMILESCC(C)=CCCC(C)=CCCCOS(C)(=O)=O
InChIInChI=1S/C13H24O3S/c1-12(2)8-7-10-13(3)9-5-6-11-16-17(4,14)15/h8-9H,5-7,10-11H2,1-4H3
InChIKeyKYEQZQBPFGAJRY-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.44
Rot. Bonds8

About 5,9-dimethyldeca-4,8-dienyl methanesulfonate

5,9-dimethyldeca-4,8-dienyl methanesulfonate (PubChem CID 57225431) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 5,9-dimethyldeca-4,8-dienyl methanesulfonate.

Molecular Properties

Compound Name5,9-dimethyldeca-4,8-dienyl methanesulfonate
PubChem CID57225431
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name5,9-dimethyldeca-4,8-dienyl methanesulfonate
SMILESCC(C)=CCCC(C)=CCCCOS(C)(=O)=O
InChIInChI=1S/C13H24O3S/c1-12(2)8-7-10-13(3)9-5-6-11-16-17(4,14)15/h8-9H,5-7,10-11H2,1-4H3
InChIKeyKYEQZQBPFGAJRY-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5,9-dimethyldeca-4,8-dienyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyldeca-4,8-dienyl methanesulfonate?
The IUPAC name of 5,9-dimethyldeca-4,8-dienyl methanesulfonate (CID 57225431) is 5,9-dimethyldeca-4,8-dienyl methanesulfonate.
What is the SMILES notation for 5,9-dimethyldeca-4,8-dienyl methanesulfonate?
The canonical SMILES for 5,9-dimethyldeca-4,8-dienyl methanesulfonate is CC(C)=CCCC(C)=CCCCOS(C)(=O)=O.
What is the InChIKey of 5,9-dimethyldeca-4,8-dienyl methanesulfonate?
The InChIKey is KYEQZQBPFGAJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-12(2)8-7-10-13(3)9-5-6-11-16-17(4,14)15/h8-9H,5-7,10-11H2,1-4H3.
What are the key properties of 5,9-dimethyldeca-4,8-dienyl methanesulfonate?
5,9-dimethyldeca-4,8-dienyl methanesulfonate has a molecular weight of 260.40 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyldeca-4,8-dienyl methanesulfonate is sourced from PubChem (CID 57225431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).