(4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

C22H32O4 — CID 18604226

IUPAC(4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CC/C=C1\C[C@@H]2[C@@H](C#CC(O)CC3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H32O4/c23-17(13-15-5-2-1-3-6-15)9-10-19-20-14-16(7-4-8-22(25)26)18(20)11-12-21(19)24/h7,15,17-21,23-24H,1-6,8,11-14H2,(H,25,26)/b16-7+/t17?,18-,19-,20+,21-/m1/s1
InChIKeyABXGCYNQFMOAHZ-KOBOABGZSA-N
MW360.49 g/mol
LogP3.52
Rot. Bonds5

About (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid

(4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 18604226) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name(4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID18604226
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESO=C(O)CC/C=C1\C[C@@H]2[C@@H](C#CC(O)CC3CCCCC3)[C@H](O)CC[C@H]12
InChIInChI=1S/C22H32O4/c23-17(13-15-5-2-1-3-6-15)9-10-19-20-14-16(7-4-8-22(25)26)18(20)11-12-21(19)24/h7,15,17-21,23-24H,1-6,8,11-14H2,(H,25,26)/b16-7+/t17?,18-,19-,20+,21-/m1/s1
InChIKeyABXGCYNQFMOAHZ-KOBOABGZSA-N
XLogP3.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 18604226) is (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is O=C(O)CC/C=C1\C[C@@H]2[C@@H](C#CC(O)CC3CCCCC3)[C@H](O)CC[C@H]12.
What is the InChIKey of (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is ABXGCYNQFMOAHZ-KOBOABGZSA-N. The full InChI is InChI=1S/C22H32O4/c23-17(13-15-5-2-1-3-6-15)9-10-19-20-14-16(7-4-8-22(25)26)18(20)11-12-21(19)24/h7,15,17-21,23-24H,1-6,8,11-14H2,(H,25,26)/b16-7+/t17?,18-,19-,20+,21-/m1/s1.
What are the key properties of (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid?
(4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 360.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1S,2S,3R,6S)-2-(4-cyclohexyl-3-hydroxybut-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 18604226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).