methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

C25H38O3 — CID 101429474

IUPACmethyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCCCCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-15-18-23-22(20-21-24(23)26)17-14-12-13-16-19-25(27)28-2/h11-12,14-15,18,20-22H,3-10,13,16-17,19H2,1-2H3/b14-12-,15-11+,23-18+/t22-/m0/s1
InChIKeyMFFWAUYURWROLA-YGJVJGLISA-N
MW386.58 g/mol
LogP6.65
Rot. Bonds15

About methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (PubChem CID 101429474) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
PubChem CID101429474
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Namemethyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
SMILESCCCCCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-15-18-23-22(20-21-24(23)26)17-14-12-13-16-19-25(27)28-2/h11-12,14-15,18,20-22H,3-10,13,16-17,19H2,1-2H3/b14-12-,15-11+,23-18+/t22-/m0/s1
InChIKeyMFFWAUYURWROLA-YGJVJGLISA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;bis((Z)-7-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid)
CID 160562187
butane;ethane;(5E)-5-[(E)-oct-2-enylidene]-4-[(E)-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 142538805
(4S,5E)-4-[(Z)-hept-2-enyl]-5-[(E)-hept-2-enylidene]cyclopent-2-en-1-one
CID 58060828
(5E)-4-[(E)-7-methyloct-2-enyl]-5-[(E)-oct-2-enylidene]cyclopent-2-en-1-one
CID 58657859
methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
methyl dodec-5-enoate
CID 86010951
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 145374127
cyclopropyl (Z)-7-[(5E)-5-[(E)-5-(3-methylphenyl)pent-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 122660120
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-[2-[7-(oxan-2-yloxy)hept-2-enyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate
CID 139625810

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate (CID 101429474) is methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is CCCCCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
The InChIKey is MFFWAUYURWROLA-YGJVJGLISA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-15-18-23-22(20-21-24(23)26)17-14-12-13-16-19-25(27)28-2/h11-12,14-15,18,20-22H,3-10,13,16-17,19H2,1-2H3/b14-12-,15-11+,23-18+/t22-/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate has a molecular weight of 386.58 g/mol, XLogP of 6.65, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate is sourced from PubChem (CID 101429474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).