methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

C21H32O3 — CID 177470035

IUPACmethyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h7-8,10-11,16-19H,3-6,9,12-15H2,1-2H3/b10-7-,11-8-/t18-,19+/m0/s1
InChIKeyYKXMCSLTPPEYGG-SJLVOHOLSA-N
MW332.48 g/mol
LogP5.17
Rot. Bonds12

About methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate

methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (PubChem CID 177470035) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
PubChem CID177470035
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
SMILESCCCCC/C=C\C[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h7-8,10-11,16-19H,3-6,9,12-15H2,1-2H3/b10-7-,11-8-/t18-,19+/m0/s1
InChIKeyYKXMCSLTPPEYGG-SJLVOHOLSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.17
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'}

Analyze methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

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
7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 71446729
methyl 7-[(1R,2R)-2-(5,5-difluoro-4-oxooctyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 57029698
(4R,5S)-5-[(Z)-6-aminohex-2-enyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 163115122
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 53393996
methyl (Z)-undec-5-enoate
CID 11469683
methyl 4-[(2R,3S)-3-[hydroxy-[(2S)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]methyl]oxiran-2-yl]butanoate
CID 122364732
methyl (E)-7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 6145931
methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
CID 125183159
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (Z)-7-[(1S,5E)-5-[(E)-dodec-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 101429474

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate (CID 177470035) is methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is CCCCC/C=C\C[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
The InChIKey is YKXMCSLTPPEYGG-SJLVOHOLSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-10-13-18-16-17-20(22)19(18)14-11-8-9-12-15-21(23)24-2/h7-8,10-11,16-19H,3-6,9,12-15H2,1-2H3/b10-7-,11-8-/t18-,19+/m0/s1.
What are the key properties of methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate?
methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate has a molecular weight of 332.48 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate is sourced from PubChem (CID 177470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).