4-docos-1-enyl-5-sulfanylideneoxolan-2-one

C26H46O2S — CID 139774463

IUPAC4-docos-1-enyl-5-sulfanylideneoxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=S
InChIInChI=1S/C26H46O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)28-26(24)29/h21-22,24H,2-20,23H2,1H3
InChIKeyMBUPWSROCQFEAP-UHFFFAOYSA-N
MW422.72 g/mol
LogP8.86
Rot. Bonds20

About 4-docos-1-enyl-5-sulfanylideneoxolan-2-one

4-docos-1-enyl-5-sulfanylideneoxolan-2-one (PubChem CID 139774463) has the molecular formula C26H46O2S and a molecular weight of 422.72 g/mol. Its IUPAC name is 4-docos-1-enyl-5-sulfanylideneoxolan-2-one.

Molecular Properties

Compound Name4-docos-1-enyl-5-sulfanylideneoxolan-2-one
PubChem CID139774463
Molecular FormulaC26H46O2S
Molecular Weight422.72 g/mol
Exact Mass422.32
IUPAC Name4-docos-1-enyl-5-sulfanylideneoxolan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=S
InChIInChI=1S/C26H46O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)28-26(24)29/h21-22,24H,2-20,23H2,1H3
InChIKeyMBUPWSROCQFEAP-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 58.86
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
2-[(E)-hex-1-enyl]cyclopropan-1-one
CID 131236727
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
3-[(E)-10-methylundec-1-enyl]oxolane-2,5-dione
CID 6452460

Frequently Asked Questions

What is the IUPAC name of 4-docos-1-enyl-5-sulfanylideneoxolan-2-one?
The IUPAC name of 4-docos-1-enyl-5-sulfanylideneoxolan-2-one (CID 139774463) is 4-docos-1-enyl-5-sulfanylideneoxolan-2-one.
What is the SMILES notation for 4-docos-1-enyl-5-sulfanylideneoxolan-2-one?
The canonical SMILES for 4-docos-1-enyl-5-sulfanylideneoxolan-2-one is CCCCCCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=S.
What is the InChIKey of 4-docos-1-enyl-5-sulfanylideneoxolan-2-one?
The InChIKey is MBUPWSROCQFEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-23-25(27)28-26(24)29/h21-22,24H,2-20,23H2,1H3.
What are the key properties of 4-docos-1-enyl-5-sulfanylideneoxolan-2-one?
4-docos-1-enyl-5-sulfanylideneoxolan-2-one has a molecular weight of 422.72 g/mol, XLogP of 8.86, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-docos-1-enyl-5-sulfanylideneoxolan-2-one is sourced from PubChem (CID 139774463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).