10-octyloctadec-9-enyl methanesulfonate

C27H54O3S — CID 135072977

IUPAC10-octyloctadec-9-enyl methanesulfonate
SMILESCCCCCCCCC(=CCCCCCCCCOS(C)(=O)=O)CCCCCCCC
InChIInChI=1S/C27H54O3S/c1-4-6-8-10-15-19-23-27(24-20-16-11-9-7-5-2)25-21-17-13-12-14-18-22-26-30-31(3,28)29/h25H,4-24,26H2,1-3H3
InChIKeyHCCRUPQNCOQUKM-UHFFFAOYSA-N
MW458.79 g/mol
LogP9.12
Rot. Bonds24

About 10-octyloctadec-9-enyl methanesulfonate

10-octyloctadec-9-enyl methanesulfonate (PubChem CID 135072977) has the molecular formula C27H54O3S and a molecular weight of 458.79 g/mol. Its IUPAC name is 10-octyloctadec-9-enyl methanesulfonate.

Molecular Properties

Compound Name10-octyloctadec-9-enyl methanesulfonate
PubChem CID135072977
Molecular FormulaC27H54O3S
Molecular Weight458.79 g/mol
Exact Mass458.38
IUPAC Name10-octyloctadec-9-enyl methanesulfonate
SMILESCCCCCCCCC(=CCCCCCCCCOS(C)(=O)=O)CCCCCCCC
InChIInChI=1S/C27H54O3S/c1-4-6-8-10-15-19-23-27(24-20-16-11-9-7-5-2)25-21-17-13-12-14-18-22-26-30-31(3,28)29/h25H,4-24,26H2,1-3H3
InChIKeyHCCRUPQNCOQUKM-UHFFFAOYSA-N
XLogP9.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.79
LogP ≤ 59.12
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 10-octyloctadec-9-enyl methanesulfonate?
The IUPAC name of 10-octyloctadec-9-enyl methanesulfonate (CID 135072977) is 10-octyloctadec-9-enyl methanesulfonate.
What is the SMILES notation for 10-octyloctadec-9-enyl methanesulfonate?
The canonical SMILES for 10-octyloctadec-9-enyl methanesulfonate is CCCCCCCCC(=CCCCCCCCCOS(C)(=O)=O)CCCCCCCC.
What is the InChIKey of 10-octyloctadec-9-enyl methanesulfonate?
The InChIKey is HCCRUPQNCOQUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O3S/c1-4-6-8-10-15-19-23-27(24-20-16-11-9-7-5-2)25-21-17-13-12-14-18-22-26-30-31(3,28)29/h25H,4-24,26H2,1-3H3.
What are the key properties of 10-octyloctadec-9-enyl methanesulfonate?
10-octyloctadec-9-enyl methanesulfonate has a molecular weight of 458.79 g/mol, XLogP of 9.12, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-octyloctadec-9-enyl methanesulfonate is sourced from PubChem (CID 135072977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).