6-methylhept-5-enyl methanesulfonate

C9H18O3S — CID 18922146

IUPAC6-methylhept-5-enyl methanesulfonate
SMILESCC(C)=CCCCCOS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h7H,4-6,8H2,1-3H3
InChIKeyKZJPQKQRGQIPAA-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.10
Rot. Bonds6

About 6-methylhept-5-enyl methanesulfonate

6-methylhept-5-enyl methanesulfonate (PubChem CID 18922146) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 6-methylhept-5-enyl methanesulfonate.

Molecular Properties

Compound Name6-methylhept-5-enyl methanesulfonate
PubChem CID18922146
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name6-methylhept-5-enyl methanesulfonate
SMILESCC(C)=CCCCCOS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h7H,4-6,8H2,1-3H3
InChIKeyKZJPQKQRGQIPAA-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.10
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 6-methylhept-5-enyl 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 6-methylhept-5-enyl methanesulfonate?
The IUPAC name of 6-methylhept-5-enyl methanesulfonate (CID 18922146) is 6-methylhept-5-enyl methanesulfonate.
What is the SMILES notation for 6-methylhept-5-enyl methanesulfonate?
The canonical SMILES for 6-methylhept-5-enyl methanesulfonate is CC(C)=CCCCCOS(C)(=O)=O.
What is the InChIKey of 6-methylhept-5-enyl methanesulfonate?
The InChIKey is KZJPQKQRGQIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-9(2)7-5-4-6-8-12-13(3,10)11/h7H,4-6,8H2,1-3H3.
What are the key properties of 6-methylhept-5-enyl methanesulfonate?
6-methylhept-5-enyl methanesulfonate has a molecular weight of 206.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-5-enyl methanesulfonate is sourced from PubChem (CID 18922146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).