4,6-dimethylhepta-4,5-dienyl methanesulfonate

C10H18O3S — CID 11435920

IUPAC4,6-dimethylhepta-4,5-dienyl methanesulfonate
SMILESCC(C)=C=C(C)CCCOS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-9(2)8-10(3)6-5-7-13-14(4,11)12/h5-7H2,1-4H3
InChIKeyAWWUUFLCHKPIQK-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.25
Rot. Bonds5

About 4,6-dimethylhepta-4,5-dienyl methanesulfonate

4,6-dimethylhepta-4,5-dienyl methanesulfonate (PubChem CID 11435920) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4,6-dimethylhepta-4,5-dienyl methanesulfonate.

Molecular Properties

Compound Name4,6-dimethylhepta-4,5-dienyl methanesulfonate
PubChem CID11435920
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name4,6-dimethylhepta-4,5-dienyl methanesulfonate
SMILESCC(C)=C=C(C)CCCOS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-9(2)8-10(3)6-5-7-13-14(4,11)12/h5-7H2,1-4H3
InChIKeyAWWUUFLCHKPIQK-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methylhept-5-enyl methanesulfonate
CID 18922146
4,5-Dimethylhex-4-enyl methanesulfonate
CID 18922166
4-Methyl-2-methylenepentyl methanesulfonate
CID 129843631
4-Methyl-4-pentenyl methanesulfonate
CID 14027479
2,2,4-Trimethylpent-4-enyl methanesulfonate
CID 122452853
2-Methylidenepentyl ethanesulfonate
CID 166503563
6-Methylhepta-4,5-dienyl methanesulfonate
CID 11435653
2-Methylidenehexyl methanesulfonate
CID 15938812

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylhepta-4,5-dienyl methanesulfonate?
The IUPAC name of 4,6-dimethylhepta-4,5-dienyl methanesulfonate (CID 11435920) is 4,6-dimethylhepta-4,5-dienyl methanesulfonate.
What is the SMILES notation for 4,6-dimethylhepta-4,5-dienyl methanesulfonate?
The canonical SMILES for 4,6-dimethylhepta-4,5-dienyl methanesulfonate is CC(C)=C=C(C)CCCOS(C)(=O)=O.
What is the InChIKey of 4,6-dimethylhepta-4,5-dienyl methanesulfonate?
The InChIKey is AWWUUFLCHKPIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-9(2)8-10(3)6-5-7-13-14(4,11)12/h5-7H2,1-4H3.
What are the key properties of 4,6-dimethylhepta-4,5-dienyl methanesulfonate?
4,6-dimethylhepta-4,5-dienyl methanesulfonate has a molecular weight of 218.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylhepta-4,5-dienyl methanesulfonate is sourced from PubChem (CID 11435920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).