(E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid

C20H30O4 — CID 131840069

IUPAC(E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid
SMILESCCCCC/C=C\C=C1\C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-18-16(13-15-19(18)22)12-14-17(21)9-8-11-20(23)24/h6-7,10,12,14,16-17,21H,2-5,8-9,11,13,15H2,1H3,(H,23,24)/b7-6-,14-12+,18-10+/t16-,17-/m0/s1
InChIKeySOBQKRZRYGOIMU-JTJBGNMOSA-N
MW334.46 g/mol
LogP4.20
Rot. Bonds11

About (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid

(E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid (PubChem CID 131840069) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid.

Molecular Properties

Compound Name(E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid
PubChem CID131840069
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid
SMILESCCCCC/C=C\C=C1\C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCC(=O)O
InChIInChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-18-16(13-15-19(18)22)12-14-17(21)9-8-11-20(23)24/h6-7,10,12,14,16-17,21H,2-5,8-9,11,13,15H2,1H3,(H,23,24)/b7-6-,14-12+,18-10+/t16-,17-/m0/s1
InChIKeySOBQKRZRYGOIMU-JTJBGNMOSA-N
XLogP4.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(E,5R)-5-hydroxy-7-[(2R,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 52921960
(E,5R)-5-hydroxy-7-[(1S,2S,5R)-5-hydroxy-2-[(Z)-oct-2-enyl]-3-oxocyclopentyl]hept-6-enoic acid
CID 131840029
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974
(Z)-7-[(1R,2E,5S)-5-hydroxy-2-[(E)-oct-2-enylidene]-3-oxocyclopentyl]hept-5-enoic acid
CID 5283052
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid?
The IUPAC name of (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid (CID 131840069) is (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid.
What is the SMILES notation for (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid?
The canonical SMILES for (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid is CCCCC/C=C\C=C1\C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCC(=O)O.
What is the InChIKey of (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid?
The InChIKey is SOBQKRZRYGOIMU-JTJBGNMOSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-4-5-6-7-10-18-16(13-15-19(18)22)12-14-17(21)9-8-11-20(23)24/h6-7,10,12,14,16-17,21H,2-5,8-9,11,13,15H2,1H3,(H,23,24)/b7-6-,14-12+,18-10+/t16-,17-/m0/s1.
What are the key properties of (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid?
(E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-hydroxy-7-[(1R,2E)-2-[(Z)-oct-2-enylidene]-3-oxocyclopentyl]hept-6-enoic acid is sourced from PubChem (CID 131840069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).