tetradec-1-enyl 2-sulfooxyhexanoate

C20H38O6S — CID 54175136

IUPACtetradec-1-enyl 2-sulfooxyhexanoate
SMILESCCCCCCCCCCCCC=COC(=O)C(CCCC)OS(=O)(=O)O
InChIInChI=1S/C20H38O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-20(21)19(17-6-4-2)26-27(22,23)24/h16,18-19H,3-15,17H2,1-2H3,(H,22,23,24)
InChIKeyOXTOXUADGNRAPX-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.73
Rot. Bonds18

About tetradec-1-enyl 2-sulfooxyhexanoate

tetradec-1-enyl 2-sulfooxyhexanoate (PubChem CID 54175136) has the molecular formula C20H38O6S and a molecular weight of 406.59 g/mol. Its IUPAC name is tetradec-1-enyl 2-sulfooxyhexanoate.

Molecular Properties

Compound Nametetradec-1-enyl 2-sulfooxyhexanoate
PubChem CID54175136
Molecular FormulaC20H38O6S
Molecular Weight406.59 g/mol
Exact Mass406.24
IUPAC Nametetradec-1-enyl 2-sulfooxyhexanoate
SMILESCCCCCCCCCCCCC=COC(=O)C(CCCC)OS(=O)(=O)O
InChIInChI=1S/C20H38O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-20(21)19(17-6-4-2)26-27(22,23)24/h16,18-19H,3-15,17H2,1-2H3,(H,22,23,24)
InChIKeyOXTOXUADGNRAPX-UHFFFAOYSA-N
XLogP5.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

octadec-1-enyl 2-phosphanyloxyhexanoate
CID 54316399
butyl (Z)-2-sulfooxyoctadec-9-enoate
CID 20838603
[(E)-hexadec-1-enyl] acetate
CID 5376351
1-O-dodec-1-enyl 5-O-methyl (2S)-2-aminopentanedioate
CID 54522189
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
dec-1-enyl propanoate
CID 54106013
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
icos-1-enyl docos-2-enoate
CID 54494040
octadec-1-enyl tetradecanoate
CID 71417711
octadec-1-enyl icos-2-enoate
CID 53437848
docos-1-enyl tetradecanoate
CID 141143815
undec-1-enyl pentanoate
CID 150139235

Frequently Asked Questions

What is the IUPAC name of tetradec-1-enyl 2-sulfooxyhexanoate?
The IUPAC name of tetradec-1-enyl 2-sulfooxyhexanoate (CID 54175136) is tetradec-1-enyl 2-sulfooxyhexanoate.
What is the SMILES notation for tetradec-1-enyl 2-sulfooxyhexanoate?
The canonical SMILES for tetradec-1-enyl 2-sulfooxyhexanoate is CCCCCCCCCCCCC=COC(=O)C(CCCC)OS(=O)(=O)O.
What is the InChIKey of tetradec-1-enyl 2-sulfooxyhexanoate?
The InChIKey is OXTOXUADGNRAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-25-20(21)19(17-6-4-2)26-27(22,23)24/h16,18-19H,3-15,17H2,1-2H3,(H,22,23,24).
What are the key properties of tetradec-1-enyl 2-sulfooxyhexanoate?
tetradec-1-enyl 2-sulfooxyhexanoate has a molecular weight of 406.59 g/mol, XLogP of 5.73, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradec-1-enyl 2-sulfooxyhexanoate is sourced from PubChem (CID 54175136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).