4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one

C22H36O2 — CID 126673939

IUPAC4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one
SMILESCCCCCCC/C=C/C1C(=O)OC1=C=CCCCCCCCC
InChIInChI=1S/C22H36O2/c1-3-5-7-9-11-13-15-17-19-21-20(22(23)24-21)18-16-14-12-10-8-6-4-2/h16-18,20H,3-15H2,1-2H3/b18-16+
InChIKeyRPQIQCYDVNTXRW-FBMGVBCBSA-N
MW332.53 g/mol
LogP6.87
Rot. Bonds14

About 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one

4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one (PubChem CID 126673939) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one.

Molecular Properties

Compound Name4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one
PubChem CID126673939
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one
SMILESCCCCCCC/C=C/C1C(=O)OC1=C=CCCCCCCCC
InChIInChI=1S/C22H36O2/c1-3-5-7-9-11-13-15-17-19-21-20(22(23)24-21)18-16-14-12-10-8-6-4-2/h16-18,20H,3-15H2,1-2H3/b18-16+
InChIKeyRPQIQCYDVNTXRW-FBMGVBCBSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-oct-1-enyloxiran-2-one
CID 90850629
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
(3R)-3-[(E)-heptadec-1-enyl]-2-oxo-3H-furan-4-carbaldehyde
CID 162944369
sodium;3-dodec-1-enyloxolane-2,5-dione;hydride
CID 174902776
3-icos-1-enyloxane-2,6-dione
CID 54346397
3-hexadec-1-enyloxane-2,6-dione
CID 54115063
2-[(E)-hept-1-enyl]-1,3-dioxolane-4,5-dione
CID 141004308
(3S,4R,5R)-3-dodec-1-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162927798

Frequently Asked Questions

What is the IUPAC name of 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one?
The IUPAC name of 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one (CID 126673939) is 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one.
What is the SMILES notation for 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one?
The canonical SMILES for 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one is CCCCCCC/C=C/C1C(=O)OC1=C=CCCCCCCCC.
What is the InChIKey of 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one?
The InChIKey is RPQIQCYDVNTXRW-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-5-7-9-11-13-15-17-19-21-20(22(23)24-21)18-16-14-12-10-8-6-4-2/h16-18,20H,3-15H2,1-2H3/b18-16+.
What are the key properties of 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one?
4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one has a molecular weight of 332.53 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dec-1-enylidene-3-[(E)-non-1-enyl]oxetan-2-one is sourced from PubChem (CID 126673939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).