(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

C22H30O4 — CID 131840762

IUPAC(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
SMILESCC/C=C\C[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-4-5-7-10-13-22(25)26/h3,5-9,14-20,23H,2,4,10-13H2,1H3,(H,25,26)/b7-5-,8-3-,9-6-,16-14+/t18-,19+,20+/m0/s1
InChIKeyPZZPBKUCSRYFHC-LFHZSGSRSA-N
MW358.48 g/mol
LogP4.39
Rot. Bonds12

About (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

(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 (PubChem CID 131840762) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131840762
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(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
SMILESCC/C=C\C[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-4-5-7-10-13-22(25)26/h3,5-9,14-20,23H,2,4,10-13H2,1H3,(H,25,26)/b7-5-,8-3-,9-6-,16-14+/t18-,19+,20+/m0/s1
InChIKeyPZZPBKUCSRYFHC-LFHZSGSRSA-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'}

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Related Compounds

(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
(Z)-7-[(1R)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 90471786
(Z)-7-[(1R,2S)-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283112
(Z)-7-[(1R,2S)-2-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(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-[(1S,5S)-5-ethyl-4-oxocyclopent-2-en-1-yl]-13-hydroxypentadeca-4,7,10,14-tetraenoic acid
CID 131840812
(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
(E,4S)-4-hydroxy-6-[(1R,5R)-4-oxo-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopent-2-en-1-yl]hex-5-enoic acid
CID 131840783
(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
(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
(Z)-6-[(1S,2S,3S)-3-hydroxy-2-[(1E,3R,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 131840669

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C\C[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\C/C=C\CCC(=O)O.
What is the InChIKey of (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?
The InChIKey is PZZPBKUCSRYFHC-LFHZSGSRSA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-4-5-7-10-13-22(25)26/h3,5-9,14-20,23H,2,4,10-13H2,1H3,(H,25,26)/b7-5-,8-3-,9-6-,16-14+/t18-,19+,20+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 131840762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).