(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C22H34O4 — CID 130467643

IUPAC(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C/C=C1/C(=O)C(CC)=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-8-12-19(23)14-15-20-18(16-17(4-2)22(20)26)11-9-6-7-10-13-21(24)25/h6,9,15-16,18-19,23H,3-5,7-8,10-14H2,1-2H3,(H,24,25)/b9-6-,20-15+/t18-,19-/m0/s1
InChIKeyKGDRJKULEBYBFL-VGDKVUQQSA-N
MW362.51 g/mol
LogP4.98
Rot. Bonds13

About (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 130467643) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID130467643
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC[C@H](O)C/C=C1/C(=O)C(CC)=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H34O4/c1-3-5-8-12-19(23)14-15-20-18(16-17(4-2)22(20)26)11-9-6-7-10-13-21(24)25/h6,9,15-16,18-19,23H,3-5,7-8,10-14H2,1-2H3,(H,24,25)/b9-6-,20-15+/t18-,19-/m0/s1
InChIKeyKGDRJKULEBYBFL-VGDKVUQQSA-N
XLogP4.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.98
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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Related Compounds

7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
(E)-8-hydroxyicos-5-enoic acid
CID 14748256
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 130467643) is (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CCCCC[C@H](O)C/C=C1/C(=O)C(CC)=C[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is KGDRJKULEBYBFL-VGDKVUQQSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-8-12-19(23)14-15-20-18(16-17(4-2)22(20)26)11-9-6-7-10-13-21(24)25/h6,9,15-16,18-19,23H,3-5,7-8,10-14H2,1-2H3,(H,24,25)/b9-6-,20-15+/t18-,19-/m0/s1.
What are the key properties of (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5E)-3-ethyl-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 130467643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).