(Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

C22H36O4 — CID 90672544

IUPAC(Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(CC)[C@@H](O)/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H36O4/c1-3-5-10-17(4-2)20(23)15-13-18-14-16-21(24)19(18)11-8-6-7-9-12-22(25)26/h6,8,13,15,17-20,23H,3-5,7,9-12,14,16H2,1-2H3,(H,25,26)/b8-6-,15-13+/t17?,18?,19-,20+/m1/s1
InChIKeyOIQPCFHRGUSHSO-AFXSDCSTSA-N
MW364.53 g/mol
LogP4.92
Rot. Bonds13

About (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 90672544) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID90672544
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(CC)[C@@H](O)/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C22H36O4/c1-3-5-10-17(4-2)20(23)15-13-18-14-16-21(24)19(18)11-8-6-7-9-12-22(25)26/h6,8,13,15,17-20,23H,3-5,7,9-12,14,16H2,1-2H3,(H,25,26)/b8-6-,15-13+/t17?,18?,19-,20+/m1/s1
InChIKeyOIQPCFHRGUSHSO-AFXSDCSTSA-N
XLogP4.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 90672544) is (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(CC)[C@@H](O)/C=C/C1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is OIQPCFHRGUSHSO-AFXSDCSTSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-10-17(4-2)20(23)15-13-18-14-16-21(24)19(18)11-8-6-7-9-12-22(25)26/h6,8,13,15,17-20,23H,3-5,7,9-12,14,16H2,1-2H3,(H,25,26)/b8-6-,15-13+/t17?,18?,19-,20+/m1/s1.
What are the key properties of (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 364.53 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R)-2-[(E,3R)-4-ethyl-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90672544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).