5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid

C22H35ClO3S — CID 89187647

IUPAC5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCCCCC1[C@@H](CCCc2ccc(C(=O)O)s2)C(Cl)C[C@H]1O
InChIInChI=1S/C22H35ClO3S/c1-2-3-4-5-6-7-8-11-18-17(19(23)15-20(18)24)12-9-10-16-13-14-21(27-16)22(25)26/h13-14,17-20,24H,2-12,15H2,1H3,(H,25,26)/t17-,18?,19?,20-/m1/s1
InChIKeyVOSAZQWIEFWQDH-YNIZLOQISA-N
MW415.04 g/mol
LogP6.51
Rot. Bonds13

About 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 89187647) has the molecular formula C22H35ClO3S and a molecular weight of 415.04 g/mol. Its IUPAC name is 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID89187647
Molecular FormulaC22H35ClO3S
Molecular Weight415.04 g/mol
Exact Mass414.20
IUPAC Name5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCCCCCC1[C@@H](CCCc2ccc(C(=O)O)s2)C(Cl)C[C@H]1O
InChIInChI=1S/C22H35ClO3S/c1-2-3-4-5-6-7-8-11-18-17(19(23)15-20(18)24)12-9-10-16-13-14-21(27-16)22(25)26/h13-14,17-20,24H,2-12,15H2,1H3,(H,25,26)/t17-,18?,19?,20-/m1/s1
InChIKeyVOSAZQWIEFWQDH-YNIZLOQISA-N
XLogP6.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.04
LogP ≤ 56.51
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'}

Analyze 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 75039393
5-[3-[5-chloro-2-[2-(2,6-dichloro-4-pyridinyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74320156
5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375988
5-[3-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 67211994
(1R,2R,3R,4R)-4-chloro-2-hexyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
CID 141316966
5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375989
(1R,2R,3R,4R)-4-chloro-2-pentyl-3-(3-thiophen-2-ylpropyl)cyclopentan-1-ol
CID 141316963
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-(7-hydroxyhept-1-enyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 173487594
5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129084305
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;propan-2-yl 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 158763321
5-[3-[(2R,5R)-5-chloro-3-hydroxy-2-[2-(2-propyl-4-pyridinyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123819030
methyl 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187628

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid (CID 89187647) is 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid is CCCCCCCCCC1[C@@H](CCCc2ccc(C(=O)O)s2)C(Cl)C[C@H]1O.
What is the InChIKey of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is VOSAZQWIEFWQDH-YNIZLOQISA-N. The full InChI is InChI=1S/C22H35ClO3S/c1-2-3-4-5-6-7-8-11-18-17(19(23)15-20(18)24)12-9-10-16-13-14-21(27-16)22(25)26/h13-14,17-20,24H,2-12,15H2,1H3,(H,25,26)/t17-,18?,19?,20-/m1/s1.
What are the key properties of 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 415.04 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 89187647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).