3-octadec-2-enylsulfanyloxolane-2,5-dione

C22H38O3S — CID 173338234

IUPAC3-octadec-2-enylsulfanyloxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC=CCSC1CC(=O)OC1=O
InChIInChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-19-21(23)25-22(20)24/h16-17,20H,2-15,18-19H2,1H3
InChIKeySDGOKEKIZKSQGQ-UHFFFAOYSA-N
MW382.61 g/mol
LogP6.60
Rot. Bonds17

About 3-octadec-2-enylsulfanyloxolane-2,5-dione

3-octadec-2-enylsulfanyloxolane-2,5-dione (PubChem CID 173338234) has the molecular formula C22H38O3S and a molecular weight of 382.61 g/mol. Its IUPAC name is 3-octadec-2-enylsulfanyloxolane-2,5-dione.

Molecular Properties

Compound Name3-octadec-2-enylsulfanyloxolane-2,5-dione
PubChem CID173338234
Molecular FormulaC22H38O3S
Molecular Weight382.61 g/mol
Exact Mass382.25
IUPAC Name3-octadec-2-enylsulfanyloxolane-2,5-dione
SMILESCCCCCCCCCCCCCCCC=CCSC1CC(=O)OC1=O
InChIInChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-19-21(23)25-22(20)24/h16-17,20H,2-15,18-19H2,1H3
InChIKeySDGOKEKIZKSQGQ-UHFFFAOYSA-N
XLogP6.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-docos-2-enyloxolane-2,5-dione
CID 88737726
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
3-hexadec-4-enyloxolane-2,5-dione
CID 90097547
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
3-[(Z)-docos-13-enoyl]oxolane-2,5-dione
CID 175125548
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-dodec-1-enyloxolane-2,5-dione;furan-2,5-dione
CID 174675000
acetyl acetate;3-oct-1-enyloxolane-2,5-dione
CID 173015921
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485

Frequently Asked Questions

What is the IUPAC name of 3-octadec-2-enylsulfanyloxolane-2,5-dione?
The IUPAC name of 3-octadec-2-enylsulfanyloxolane-2,5-dione (CID 173338234) is 3-octadec-2-enylsulfanyloxolane-2,5-dione.
What is the SMILES notation for 3-octadec-2-enylsulfanyloxolane-2,5-dione?
The canonical SMILES for 3-octadec-2-enylsulfanyloxolane-2,5-dione is CCCCCCCCCCCCCCCC=CCSC1CC(=O)OC1=O.
What is the InChIKey of 3-octadec-2-enylsulfanyloxolane-2,5-dione?
The InChIKey is SDGOKEKIZKSQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20-19-21(23)25-22(20)24/h16-17,20H,2-15,18-19H2,1H3.
What are the key properties of 3-octadec-2-enylsulfanyloxolane-2,5-dione?
3-octadec-2-enylsulfanyloxolane-2,5-dione has a molecular weight of 382.61 g/mol, XLogP of 6.60, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-2-enylsulfanyloxolane-2,5-dione is sourced from PubChem (CID 173338234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).