7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C23H34O4 — CID 57031114

IUPAC7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)CCCCC
InChIInChI=1S/C23H34O4/c1-3-5-10-17-23(27,4-2)18-11-12-19-15-16-21(24)20(19)13-8-6-7-9-14-22(25)26/h4,6,8,11-12,15-16,19-20,27H,2-3,5,7,9-10,13-14,17-18H2,1H3,(H,25,26)/t19-,20+,23?/m0/s1
InChIKeyTVHAIIGZODNEEY-RCCQNZRSSA-N
MW374.52 g/mol
LogP5.00
Rot. Bonds14

About 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 57031114) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID57031114
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESC=CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)CCCCC
InChIInChI=1S/C23H34O4/c1-3-5-10-17-23(27,4-2)18-11-12-19-15-16-21(24)20(19)13-8-6-7-9-14-22(25)26/h4,6,8,11-12,15-16,19-20,27H,2-3,5,7,9-10,13-14,17-18H2,1H3,(H,25,26)/t19-,20+,23?/m0/s1
InChIKeyTVHAIIGZODNEEY-RCCQNZRSSA-N
XLogP5.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.00
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'}

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Related Compounds

(Z)-7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 70583931
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
7-[(1R,2S)-2-(4-ethynyl-4-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 57305316
(4S,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-heptylcyclopent-2-en-1-one
CID 70418520
7-[(1R,2R,3R)-2-[(4R)-4-ethenyl-4-hydroxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
CID 57035774
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(4S,5R)-4-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopent-2-en-1-one
CID 70596792
(Z)-7-[(1R,2S)-2-(8-hydroxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 67656884
7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 71446729
[(Z)-8-[(1R,2S)-2-[(1E)-4-hydroxy-4-methyldeca-1,5-dienyl]-5-oxocyclopent-3-en-1-yl]-2-oxooct-6-enyl] acetate
CID 70594913

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 57031114) is 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is C=CC(O)(CC=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)CCCCC.
What is the InChIKey of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is TVHAIIGZODNEEY-RCCQNZRSSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-5-10-17-23(27,4-2)18-11-12-19-15-16-21(24)20(19)13-8-6-7-9-14-22(25)26/h4,6,8,11-12,15-16,19-20,27H,2-3,5,7,9-10,13-14,17-18H2,1H3,(H,25,26)/t19-,20+,23?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 374.52 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-(4-ethenyl-4-hydroxynon-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 57031114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).