4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid

C28H46O3S — CID 57233664

IUPAC4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid
SMILESCCCCCCCCCCCCCC=C1CCC(C(CCC(=O)O)c2cccs2)C(O)C1
InChIInChI=1S/C28H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-17-18-24(26(29)22-23)25(19-20-28(30)31)27-16-14-21-32-27/h14-16,21,24-26,29H,2-13,17-20,22H2,1H3,(H,30,31)
InChIKeyGEQIQYYBCIHNBS-UHFFFAOYSA-N
MW462.74 g/mol
LogP8.48
Rot. Bonds17

About 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid

4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid (PubChem CID 57233664) has the molecular formula C28H46O3S and a molecular weight of 462.74 g/mol. Its IUPAC name is 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid
PubChem CID57233664
Molecular FormulaC28H46O3S
Molecular Weight462.74 g/mol
Exact Mass462.32
IUPAC Name4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid
SMILESCCCCCCCCCCCCCC=C1CCC(C(CCC(=O)O)c2cccs2)C(O)C1
InChIInChI=1S/C28H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-17-18-24(26(29)22-23)25(19-20-28(30)31)27-16-14-21-32-27/h14-16,21,24-26,29H,2-13,17-20,22H2,1H3,(H,30,31)
InChIKeyGEQIQYYBCIHNBS-UHFFFAOYSA-N
XLogP8.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid?
The IUPAC name of 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid (CID 57233664) is 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid.
What is the SMILES notation for 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid?
The canonical SMILES for 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid is CCCCCCCCCCCCCC=C1CCC(C(CCC(=O)O)c2cccs2)C(O)C1.
What is the InChIKey of 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid?
The InChIKey is GEQIQYYBCIHNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-23-17-18-24(26(29)22-23)25(19-20-28(30)31)27-16-14-21-32-27/h14-16,21,24-26,29H,2-13,17-20,22H2,1H3,(H,30,31).
What are the key properties of 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid?
4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid has a molecular weight of 462.74 g/mol, XLogP of 8.48, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-tetradecylidenecyclohexyl)-4-thiophen-2-ylbutanoic acid is sourced from PubChem (CID 57233664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).