(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid

C20H30O4 — CID 163195144

IUPAC(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
SMILESCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCCC(=O)O)C(=O)CC1
InChIInChI=1S/C20H30O4/c1-2-3-9-17(21)14-12-16-13-15-19(22)18(16)10-7-5-4-6-8-11-20(23)24/h5,7,12,14,17,21H,2-4,6,8-11,13,15H2,1H3,(H,23,24)/b7-5-,14-12+/t17-/m0/s1
InChIKeyIROXPWJOFNFEAI-QUYMILOTSA-N
MW334.46 g/mol
LogP4.34
Rot. Bonds12

About (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid

(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid (PubChem CID 163195144) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid.

Molecular Properties

Compound Name(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
PubChem CID163195144
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid
SMILESCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCCC(=O)O)C(=O)CC1
InChIInChI=1S/C20H30O4/c1-2-3-9-17(21)14-12-16-13-15-19(22)18(16)10-7-5-4-6-8-11-20(23)24/h5,7,12,14,17,21H,2-4,6,8-11,13,15H2,1H3,(H,23,24)/b7-5-,14-12+/t17-/m0/s1
InChIKeyIROXPWJOFNFEAI-QUYMILOTSA-N
XLogP4.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.34
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'}

Analyze (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 124933446
methyl 7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 612546
ethyl 7-[2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 162991023
(Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoic acid
CID 171119777
(6Z,9R,10E)-11-(2-ethyl-5-oxocyclopenten-1-yl)-9-hydroxyundeca-6,10-dienoic acid
CID 171116355
(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid
CID 171116348
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,8S)-8-hydroxy-10-(5-oxo-2-pentylcyclopenten-1-yl)dec-9-enoic acid
CID 171116352
CID 6329892
CID 6329892
(5E,8E,11E,14E)-16-hydroxyicosa-5,8,11,14-tetraenoic acid
CID 22398295

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid?
The IUPAC name of (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid (CID 163195144) is (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid.
What is the SMILES notation for (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid?
The canonical SMILES for (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid is CCCC[C@H](O)/C=C/C1=C(C/C=C\CCCCC(=O)O)C(=O)CC1.
What is the InChIKey of (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid?
The InChIKey is IROXPWJOFNFEAI-QUYMILOTSA-N. The full InChI is InChI=1S/C20H30O4/c1-2-3-9-17(21)14-12-16-13-15-19(22)18(16)10-7-5-4-6-8-11-20(23)24/h5,7,12,14,17,21H,2-4,6,8-11,13,15H2,1H3,(H,23,24)/b7-5-,14-12+/t17-/m0/s1.
What are the key properties of (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid?
(Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[2-[(E,3S)-3-hydroxyhept-1-enyl]-5-oxocyclopenten-1-yl]oct-6-enoic acid is sourced from PubChem (CID 163195144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).