5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C26H34O4S — CID 59298761

IUPAC5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C26H34O4S/c1-2-3-4-8-23(28)18-9-11-20(12-10-18)25-19(13-14-21(25)17-27)6-5-7-22-15-16-24(31-22)26(29)30/h9-12,15-16,19,23,27-28H,2-8,13-14,17H2,1H3,(H,29,30)/t19-,23?/m0/s1
InChIKeyQAUDZXQUXQZXMX-HSTJUUNISA-N
MW442.62 g/mol
LogP6.24
Rot. Bonds12

About 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 59298761) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID59298761
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C26H34O4S/c1-2-3-4-8-23(28)18-9-11-20(12-10-18)25-19(13-14-21(25)17-27)6-5-7-22-15-16-24(31-22)26(29)30/h9-12,15-16,19,23,27-28H,2-8,13-14,17H2,1H3,(H,29,30)/t19-,23?/m0/s1
InChIKeyQAUDZXQUXQZXMX-HSTJUUNISA-N
XLogP6.24
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.24
H-Bond Donors ≤ 53
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-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 59298761) is 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(C2=C(CO)CC[C@@H]2CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is QAUDZXQUXQZXMX-HSTJUUNISA-N. The full InChI is InChI=1S/C26H34O4S/c1-2-3-4-8-23(28)18-9-11-20(12-10-18)25-19(13-14-21(25)17-27)6-5-7-22-15-16-24(31-22)26(29)30/h9-12,15-16,19,23,27-28H,2-8,13-14,17H2,1H3,(H,29,30)/t19-,23?/m0/s1.
What are the key properties of 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 442.62 g/mol, XLogP of 6.24, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59298761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).