methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate

C23H32O4 — CID 155809003

IUPACmethyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate
SMILESCC/C=C\C/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCC(=O)OC
InChIInChI=1S/C23H32O4/c1-3-4-5-6-7-10-13-20(24)16-17-21-19(15-18-22(21)25)12-9-8-11-14-23(26)27-2/h4-5,7-10,15,17-20,24H,3,6,11-14,16H2,1-2H3/b5-4-,9-8-,10-7-,21-17+/t19-,20+/m1/s1
InChIKeyVAEBIJWZHXCAIK-DVNYHINMSA-N
MW372.51 g/mol
LogP4.62
Rot. Bonds12

About methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate

methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate (PubChem CID 155809003) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate
PubChem CID155809003
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Namemethyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate
SMILESCC/C=C\C/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCC(=O)OC
InChIInChI=1S/C23H32O4/c1-3-4-5-6-7-10-13-20(24)16-17-21-19(15-18-22(21)25)12-9-8-11-14-23(26)27-2/h4-5,7-10,15,17-20,24H,3,6,11-14,16H2,1-2H3/b5-4-,9-8-,10-7-,21-17+/t19-,20+/m1/s1
InChIKeyVAEBIJWZHXCAIK-DVNYHINMSA-N
XLogP4.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

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
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
7-[5-(3-hydroxyoct-5-enylidene)-4-methoxyiminocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123313420
7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
7-[5-(3-hydroxyoct-5-ynylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123335441
methyl (4Z,7Z,10R,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975957
methyl (4Z,7Z,10S,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975958
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
(Z,3S)-1-[(2S,5Z)-2-[(Z)-hept-2-enyl]-5-methoxyiminocyclopent-3-en-1-ylidene]oct-5-en-3-ol;(4S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-(2-methoxypropyl)cyclopent-2-en-1-one;bis((4S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one);2-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]-N,N-dimethylacetamide;(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid;(4S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-(4-pentyl-1,3-thiazol-2-yl)cyclopent-2-en-1-one;(Z)-7-[(1S,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid;methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate;methyl (Z)-7-[(1S,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 172946707
methyl (4E,6Z,9Z,12Z,14E,16S,18Z)-16-hydroxyhenicosa-4,6,9,12,14,18-hexaenoate
CID 89234678

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate (CID 155809003) is methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate is CC/C=C\C/C=C\C[C@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCC(=O)OC.
What is the InChIKey of methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate?
The InChIKey is VAEBIJWZHXCAIK-DVNYHINMSA-N. The full InChI is InChI=1S/C23H32O4/c1-3-4-5-6-7-10-13-20(24)16-17-21-19(15-18-22(21)25)12-9-8-11-14-23(26)27-2/h4-5,7-10,15,17-20,24H,3,6,11-14,16H2,1-2H3/b5-4-,9-8-,10-7-,21-17+/t19-,20+/m1/s1.
What are the key properties of methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate?
methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate has a molecular weight of 372.51 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate is sourced from PubChem (CID 155809003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).