5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid

C25H32O4S — CID 59465581

IUPAC5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H32O4S/c1-2-3-4-8-22(26)18-11-9-17(10-12-18)20-14-15-23(27)21(20)7-5-6-19-13-16-24(30-19)25(28)29/h9-13,16,20-22,26H,2-8,14-15H2,1H3,(H,28,29)/t20-,21-,22?/m1/s1
InChIKeyBKEIZHJYCQKMOM-JAZPPYFYSA-N
MW428.59 g/mol
LogP6.15
Rot. Bonds11

About 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 59465581) has the molecular formula C25H32O4S and a molecular weight of 428.59 g/mol. Its IUPAC name is 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID59465581
Molecular FormulaC25H32O4S
Molecular Weight428.59 g/mol
Exact Mass428.20
IUPAC Name5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H32O4S/c1-2-3-4-8-22(26)18-11-9-17(10-12-18)20-14-15-23(27)21(20)7-5-6-19-13-16-24(30-19)25(28)29/h9-13,16,20-22,26H,2-8,14-15H2,1H3,(H,28,29)/t20-,21-,22?/m1/s1
InChIKeyBKEIZHJYCQKMOM-JAZPPYFYSA-N
XLogP6.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid (CID 59465581) is 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is BKEIZHJYCQKMOM-JAZPPYFYSA-N. The full InChI is InChI=1S/C25H32O4S/c1-2-3-4-8-22(26)18-11-9-17(10-12-18)20-14-15-23(27)21(20)7-5-6-19-13-16-24(30-19)25(28)29/h9-13,16,20-22,26H,2-8,14-15H2,1H3,(H,28,29)/t20-,21-,22?/m1/s1.
What are the key properties of 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 428.59 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59465581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).