3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione

C28H34O3 — CID 174736880

IUPAC3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione
SMILESCCCCCCCCCCC=CC1(c2ccccc2)C(=O)OC(=O)C1c1ccccc1
InChIInChI=1S/C28H34O3/c1-2-3-4-5-6-7-8-9-10-17-22-28(24-20-15-12-16-21-24)25(26(29)31-27(28)30)23-18-13-11-14-19-23/h11-22,25H,2-10H2,1H3
InChIKeyMPBSKQHHAQIKEP-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.88
Rot. Bonds12

About 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione

3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione (PubChem CID 174736880) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione.

Molecular Properties

Compound Name3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione
PubChem CID174736880
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Name3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione
SMILESCCCCCCCCCCC=CC1(c2ccccc2)C(=O)OC(=O)C1c1ccccc1
InChIInChI=1S/C28H34O3/c1-2-3-4-5-6-7-8-9-10-17-22-28(24-20-15-12-16-21-24)25(26(29)31-27(28)30)23-18-13-11-14-19-23/h11-22,25H,2-10H2,1H3
InChIKeyMPBSKQHHAQIKEP-UHFFFAOYSA-N
XLogP6.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-methyl-3-[(E)-oct-2-enyl]-4-phenyloxetan-2-one
CID 72724568
[(E)-dec-1-enyl]-phenyliodanium
CID 10906117
cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
CID 102475400
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
[(E)-dodec-2-enyl] 2-phenylcyclopropane-1-carboxylate
CID 91723847
3-[(Z)-tridec-1-enyl]oxetane-2,4-dione
CID 156873685
(Z)-octadec-9-en-1-amine;phenylmethanamine
CID 68964749
dodec-1-enylselenonylbenzene
CID 71320349
3-oct-1-enyloxolane-2,5-dione;3-phenylprop-2-enal
CID 175584644
4-nonadec-10-enylidene-3-octadec-9-enyloxetan-2-one
CID 71414909
4-[(Z)-heptadec-8-enylidene]-3-[(Z)-hexadec-7-enyl]oxetan-2-one
CID 6436618

Frequently Asked Questions

What is the IUPAC name of 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione?
The IUPAC name of 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione (CID 174736880) is 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione.
What is the SMILES notation for 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione?
The canonical SMILES for 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione is CCCCCCCCCCC=CC1(c2ccccc2)C(=O)OC(=O)C1c1ccccc1.
What is the InChIKey of 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione?
The InChIKey is MPBSKQHHAQIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O3/c1-2-3-4-5-6-7-8-9-10-17-22-28(24-20-15-12-16-21-24)25(26(29)31-27(28)30)23-18-13-11-14-19-23/h11-22,25H,2-10H2,1H3.
What are the key properties of 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione?
3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione has a molecular weight of 418.58 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodec-1-enyl-3,4-diphenyloxolane-2,5-dione is sourced from PubChem (CID 174736880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).