(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid

C22H30O4 — CID 131840816

IUPAC(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid
SMILESCC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-9-12-19(23)15-16-20-18(14-17-21(20)24)11-8-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-7-,9-6-,16-15+/t18-,19+,20-/m0/s1
InChIKeySLTMIIJERDOHIQ-DQKNRYEOSA-N
MW358.48 g/mol
LogP4.39
Rot. Bonds12

About (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid

(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid (PubChem CID 131840816) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid
PubChem CID131840816
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid
SMILESCC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-9-12-19(23)15-16-20-18(14-17-21(20)24)11-8-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-7-,9-6-,16-15+/t18-,19+,20-/m0/s1
InChIKeySLTMIIJERDOHIQ-DQKNRYEOSA-N
XLogP4.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(4Z,7Z,10R,11E)-10-hydroxy-12-[(1S,5R)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]dodeca-4,7,11-trienoic acid
CID 131840732
(4Z,7R,8E)-7-hydroxy-9-[(1R,2R)-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]nona-4,8-dienoic acid
CID 131840722
(E,4R)-4-hydroxy-6-[(1S,5S)-2-oxo-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopent-3-en-1-yl]hex-5-enoic acid
CID 131840718
(4Z,7Z)-9-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]nona-4,7-dienoic acid
CID 131840762
(4Z,7Z)-9-[(1S,2R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]nona-4,7-dienoic acid
CID 131840767
5-[(1S,5S)-5-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
CID 171116312
(4Z,7Z,10Z,13S,14E)-15-[(1S,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840812
(4Z,7Z,10Z,13R,14E)-15-[(1R,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840810
(4Z,7Z,10Z,13S,14E)-15-[(1R,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840814
(4Z,7Z)-9-[(1S,2R,5S)-5-hydroxy-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-3-oxocyclopentyl]nona-4,7-dienoic acid
CID 131840566
(Z)-6-[(1R,2S,5S)-5-hydroxy-2-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-3-oxocyclopentyl]hex-4-enoic acid
CID 131840547
(4Z,7Z)-9-[(1S,2S,5R)-5-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3-oxocyclopentyl]nona-4,7-dienoic acid
CID 131840561

Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid (CID 131840816) is (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid is CC/C=C\C/C=C\C[C@@H](O)/C=C/[C@@H]1C(=O)C=C[C@@H]1C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid?
The InChIKey is SLTMIIJERDOHIQ-DQKNRYEOSA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-4-5-6-9-12-19(23)15-16-20-18(14-17-21(20)24)11-8-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-7-,9-6-,16-15+/t18-,19+,20-/m0/s1.
What are the key properties of (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid?
(Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S,5S)-5-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-4-oxocyclopent-2-en-1-yl]hex-4-enoic acid is sourced from PubChem (CID 131840816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).