(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

C22H30O4 — CID 131840783

IUPAC(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
SMILESCC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C=C[C@H]1/C=C/[C@@H](O)CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-20-18(13-16-21(20)24)12-14-19(23)15-17-22(25)26/h3-4,6-7,9-10,12-14,16,18-20,23H,2,5,8,11,15,17H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12+/t18-,19-,20-/m1/s1
InChIKeyHRCBICHEJIPZRT-FUJFNEMESA-N
MW358.48 g/mol
LogP4.39
Rot. Bonds12

About (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

(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 (PubChem CID 131840783) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131840783
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(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
SMILESCC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C=C[C@H]1/C=C/[C@@H](O)CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-20-18(13-16-21(20)24)12-14-19(23)15-17-22(25)26/h3-4,6-7,9-10,12-14,16,18-20,23H,2,5,8,11,15,17H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12+/t18-,19-,20-/m1/s1
InChIKeyHRCBICHEJIPZRT-FUJFNEMESA-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 (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 with MolForge

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Related Compounds

(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
(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
(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)-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,3R,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35021035
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(E,4S)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
CID 131840470
(E,4R)-4-hydroxy-6-[(1S,2R,5R)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
CID 131840462
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C\C/C=C\C/C=C\C[C@H]1C(=O)C=C[C@H]1/C=C/[C@@H](O)CCC(=O)O.
What is the InChIKey of (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?
The InChIKey is HRCBICHEJIPZRT-FUJFNEMESA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-20-18(13-16-21(20)24)12-14-19(23)15-17-22(25)26/h3-4,6-7,9-10,12-14,16,18-20,23H,2,5,8,11,15,17H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12+/t18-,19-,20-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 131840783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).