(Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C20H28O4 — CID 130467609

IUPAC(Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC/C=C\C[C@@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12,14-17,21H,2,5,8-11,13H2,1H3,(H,23,24)/b6-3-,7-4-,18-14+/t16-,17-/m1/s1
InChIKeyMSLYURLMFHGOET-AJNOBVHBSA-N
MW332.44 g/mol
LogP3.98
Rot. Bonds11

About (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 130467609) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID130467609
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCC/C=C\C[C@@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12,14-17,21H,2,5,8-11,13H2,1H3,(H,23,24)/b6-3-,7-4-,18-14+/t16-,17-/m1/s1
InChIKeyMSLYURLMFHGOET-AJNOBVHBSA-N
XLogP3.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 130467609) is (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CC/C=C\C[C@@H](O)C/C=C1/C(=O)C=C[C@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is MSLYURLMFHGOET-AJNOBVHBSA-N. The full InChI is InChI=1S/C20H28O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h3-4,6-7,12,14-17,21H,2,5,8-11,13H2,1H3,(H,23,24)/b6-3-,7-4-,18-14+/t16-,17-/m1/s1.
What are the key properties of (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 332.44 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5E)-5-[(Z,3R)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 130467609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).