6-methylhepta-4,5-dienyl methanesulfonate

C9H16O3S — CID 11435653

IUPAC6-methylhepta-4,5-dienyl methanesulfonate
SMILESCC(C)=C=CCCCOS(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h5H,4,6,8H2,1-3H3
InChIKeyIWWWQDDLZNJZRM-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.86
Rot. Bonds5

About 6-methylhepta-4,5-dienyl methanesulfonate

6-methylhepta-4,5-dienyl methanesulfonate (PubChem CID 11435653) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 6-methylhepta-4,5-dienyl methanesulfonate.

Molecular Properties

Compound Name6-methylhepta-4,5-dienyl methanesulfonate
PubChem CID11435653
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name6-methylhepta-4,5-dienyl methanesulfonate
SMILESCC(C)=C=CCCCOS(C)(=O)=O
InChIInChI=1S/C9H16O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h5H,4,6,8H2,1-3H3
InChIKeyIWWWQDDLZNJZRM-UHFFFAOYSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.86
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
5-Methylhex-4-enyl methanesulfonate
CID 14027483
Methanesulfonic acid 3,3-dimethyl-4-pentenyl ester
CID 14738110
5,9-Dimethyldeca-4,8-dienyl methanesulfonate
CID 57225431
[(4Z)-5,9-dimethyldeca-4,8-dienyl] methanesulfonate
CID 139611453
4,6-Dimethylhepta-4,5-dienyl methanesulfonate
CID 11435920

Frequently Asked Questions

What is the IUPAC name of 6-methylhepta-4,5-dienyl methanesulfonate?
The IUPAC name of 6-methylhepta-4,5-dienyl methanesulfonate (CID 11435653) is 6-methylhepta-4,5-dienyl methanesulfonate.
What is the SMILES notation for 6-methylhepta-4,5-dienyl methanesulfonate?
The canonical SMILES for 6-methylhepta-4,5-dienyl methanesulfonate is CC(C)=C=CCCCOS(C)(=O)=O.
What is the InChIKey of 6-methylhepta-4,5-dienyl methanesulfonate?
The InChIKey is IWWWQDDLZNJZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h5H,4,6,8H2,1-3H3.
What are the key properties of 6-methylhepta-4,5-dienyl methanesulfonate?
6-methylhepta-4,5-dienyl methanesulfonate has a molecular weight of 204.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhepta-4,5-dienyl methanesulfonate is sourced from PubChem (CID 11435653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).