dec-4-enyl methanesulfonate

C11H22O3S — CID 123139134

IUPACdec-4-enyl methanesulfonate
SMILESCCCCCC=CCCCOS(C)(=O)=O
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h7-8H,3-6,9-11H2,1-2H3
InChIKeyCXVZLFPVVQXNDX-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.88
Rot. Bonds9

About dec-4-enyl methanesulfonate

dec-4-enyl methanesulfonate (PubChem CID 123139134) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is dec-4-enyl methanesulfonate.

Molecular Properties

Compound Namedec-4-enyl methanesulfonate
PubChem CID123139134
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namedec-4-enyl methanesulfonate
SMILESCCCCCC=CCCCOS(C)(=O)=O
InChIInChI=1S/C11H22O3S/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h7-8H,3-6,9-11H2,1-2H3
InChIKeyCXVZLFPVVQXNDX-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.88
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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Related Compounds

icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
CID 118057476
methane;pentyl methanesulfonate
CID 158804088
[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
CID 121330829
[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate
CID 87353753
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
[(Z)-octadec-9-enyl] hydroxymethanesulfonate
CID 174791093
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
dodecyl dodec-1-ene-1-sulfonate
CID 170848113
tetradec-9-enyl hydrogen sulfate
CID 123445931
ethoxyethane;[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
CID 122436829

Frequently Asked Questions

What is the IUPAC name of dec-4-enyl methanesulfonate?
The IUPAC name of dec-4-enyl methanesulfonate (CID 123139134) is dec-4-enyl methanesulfonate.
What is the SMILES notation for dec-4-enyl methanesulfonate?
The canonical SMILES for dec-4-enyl methanesulfonate is CCCCCC=CCCCOS(C)(=O)=O.
What is the InChIKey of dec-4-enyl methanesulfonate?
The InChIKey is CXVZLFPVVQXNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h7-8H,3-6,9-11H2,1-2H3.
What are the key properties of dec-4-enyl methanesulfonate?
dec-4-enyl methanesulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dec-4-enyl methanesulfonate is sourced from PubChem (CID 123139134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).