2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid

C24H36O4S — CID 71163295

IUPAC2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid
SMILESCCCCCCC(O)c1ccc(C2CCC(O)C2C/C=C\CSCC(=O)O)cc1
InChIInChI=1S/C24H36O4S/c1-2-3-4-5-9-22(25)19-12-10-18(11-13-19)20-14-15-23(26)21(20)8-6-7-16-29-17-24(27)28/h6-7,10-13,20-23,25-26H,2-5,8-9,14-17H2,1H3,(H,27,28)/b7-6-
InChIKeyRBPGFJHEMSKOAE-SREVYHEPSA-N
MW420.62 g/mol
LogP5.31
Rot. Bonds13

About 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid

2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid (PubChem CID 71163295) has the molecular formula C24H36O4S and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid
PubChem CID71163295
Molecular FormulaC24H36O4S
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Name2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid
SMILESCCCCCCC(O)c1ccc(C2CCC(O)C2C/C=C\CSCC(=O)O)cc1
InChIInChI=1S/C24H36O4S/c1-2-3-4-5-9-22(25)19-12-10-18(11-13-19)20-14-15-23(26)21(20)8-6-7-16-29-17-24(27)28/h6-7,10-13,20-23,25-26H,2-5,8-9,14-17H2,1H3,(H,27,28)/b7-6-
InChIKeyRBPGFJHEMSKOAE-SREVYHEPSA-N
XLogP5.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-hydroxy-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]heptanoic acid
CID 24758344
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 67155939
1-(4-cyclopropylphenyl)octan-1-ol
CID 79980004
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
CID 143863383
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]heptanoic acid
CID 59794660
7-[(1R,2S)-2-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxocyclopentyl]heptanoic acid;sulfane
CID 159817119
1-[4-[(1S,2S)-2-chlorocyclopentyl]phenyl]hexan-1-ol
CID 143942234

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid (CID 71163295) is 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid is CCCCCCC(O)c1ccc(C2CCC(O)C2C/C=C\CSCC(=O)O)cc1.
What is the InChIKey of 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid?
The InChIKey is RBPGFJHEMSKOAE-SREVYHEPSA-N. The full InChI is InChI=1S/C24H36O4S/c1-2-3-4-5-9-22(25)19-12-10-18(11-13-19)20-14-15-23(26)21(20)8-6-7-16-29-17-24(27)28/h6-7,10-13,20-23,25-26H,2-5,8-9,14-17H2,1H3,(H,27,28)/b7-6-.
What are the key properties of 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid?
2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid has a molecular weight of 420.62 g/mol, XLogP of 5.31, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[2-hydroxy-5-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]but-2-enyl]sulfanylacetic acid is sourced from PubChem (CID 71163295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).