(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid

C22H31ClO4 — CID 23651823

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid
SMILESCC(C)c1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C22H31ClO4/c1-15(2)16-8-7-9-17(12-16)27-14-19-18(20(23)13-21(19)24)10-5-3-4-6-11-22(25)26/h3,5,7-9,12,15,18-21,24H,4,6,10-11,13-14H2,1-2H3,(H,25,26)/b5-3-/t18-,19-,20-,21-/m1/s1
InChIKeyCJAKLCGXAUOQNZ-CSHHJXAXSA-N
MW394.94 g/mol
LogP4.99
Rot. Bonds10

About (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid (PubChem CID 23651823) has the molecular formula C22H31ClO4 and a molecular weight of 394.94 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid
PubChem CID23651823
Molecular FormulaC22H31ClO4
Molecular Weight394.94 g/mol
Exact Mass394.19
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid
SMILESCC(C)c1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C22H31ClO4/c1-15(2)16-8-7-9-17(12-16)27-14-19-18(20(23)13-21(19)24)10-5-3-4-6-11-22(25)26/h3,5,7-9,12,15,18-21,24H,4,6,10-11,13-14H2,1-2H3,(H,25,26)/b5-3-/t18-,19-,20-,21-/m1/s1
InChIKeyCJAKLCGXAUOQNZ-CSHHJXAXSA-N
XLogP4.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid (CID 23651823) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid is CC(C)c1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is CJAKLCGXAUOQNZ-CSHHJXAXSA-N. The full InChI is InChI=1S/C22H31ClO4/c1-15(2)16-8-7-9-17(12-16)27-14-19-18(20(23)13-21(19)24)10-5-3-4-6-11-22(25)26/h3,5,7-9,12,15,18-21,24H,4,6,10-11,13-14H2,1-2H3,(H,25,26)/b5-3-/t18-,19-,20-,21-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 394.94 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-propan-2-ylphenoxy)methyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 23651823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).