(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

C24H36O4 — CID 67932679

IUPAC(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCC1/C(=C/CCC(=O)O)[C@@H]2CC[C@H](O)[C@@H](C#CC(O)CC3CCCC3)[C@H]12
InChIInChI=1S/C24H36O4/c1-2-6-19-18(9-5-10-23(27)28)20-13-14-22(26)21(24(19)20)12-11-17(25)15-16-7-3-4-8-16/h9,16-17,19-22,24-26H,2-8,10,13-15H2,1H3,(H,27,28)/b18-9-/t17?,19?,20-,21+,22-,24+/m0/s1
InChIKeyRDXKOXXZJRDFQF-KAXAIXCHSA-N
MW388.55 g/mol
LogP4.16
Rot. Bonds7

About (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 67932679) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID67932679
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCCCC1/C(=C/CCC(=O)O)[C@@H]2CC[C@H](O)[C@@H](C#CC(O)CC3CCCC3)[C@H]12
InChIInChI=1S/C24H36O4/c1-2-6-19-18(9-5-10-23(27)28)20-13-14-22(26)21(24(19)20)12-11-17(25)15-16-7-3-4-8-16/h9,16-17,19-22,24-26H,2-8,10,13-15H2,1H3,(H,27,28)/b18-9-/t17?,19?,20-,21+,22-,24+/m0/s1
InChIKeyRDXKOXXZJRDFQF-KAXAIXCHSA-N
XLogP4.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.16
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 (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 56606398
(4Z)-4-[(1R,2R,3S,6R)-3-hydroxy-2-[(5R)-3-hydroxy-5-methylnon-1-ynyl]-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932783
(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932687
(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932778
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
(4Z)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70356623
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604165
(4Z)-4-[(1R,2S,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanal
CID 88658508
4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57230115
4-[(1R,2S,3R,6R)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57110430
(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
CID 56625387
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 18608548

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 67932679) is (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is CCCC1/C(=C/CCC(=O)O)[C@@H]2CC[C@H](O)[C@@H](C#CC(O)CC3CCCC3)[C@H]12.
What is the InChIKey of (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is RDXKOXXZJRDFQF-KAXAIXCHSA-N. The full InChI is InChI=1S/C24H36O4/c1-2-6-19-18(9-5-10-23(27)28)20-13-14-22(26)21(24(19)20)12-11-17(25)15-16-7-3-4-8-16/h9,16-17,19-22,24-26H,2-8,10,13-15H2,1H3,(H,27,28)/b18-9-/t17?,19?,20-,21+,22-,24+/m0/s1.
What are the key properties of (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 388.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 67932679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).