[(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate

C13H24O3S — CID 139611453

IUPAC[(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C\CCCOS(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/b13-9-
InChIKeyKYEQZQBPFGAJRY-LCYFTJDESA-N
MW260.40 g/mol
LogP3.44
Rot. Bonds8

About [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate

[(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate (PubChem CID 139611453) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate.

Molecular Properties

Compound Name[(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate
PubChem CID139611453
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name[(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate
SMILESCC(C)=CCC/C(C)=C\CCCOS(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/b13-9-
InChIKeyKYEQZQBPFGAJRY-LCYFTJDESA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate?
The IUPAC name of [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate (CID 139611453) is [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate.
What is the SMILES notation for [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate?
The canonical SMILES for [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate is CC(C)=CCC/C(C)=C\CCCOS(C)(=O)=O.
What is the InChIKey of [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate?
The InChIKey is KYEQZQBPFGAJRY-LCYFTJDESA-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/b13-9-.
What are the key properties of [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate?
[(4Z)-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 [(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate is sourced from PubChem (CID 139611453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).