5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid

C25H36O4S — CID 10388112

IUPAC5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid
SMILESCCCc1cc(C(CC)(CC)c2ccc(C(=O)O)s2)ccc1OCC(O)C(C)(C)C
InChIInChI=1S/C25H36O4S/c1-7-10-17-15-18(11-12-19(17)29-16-21(26)24(4,5)6)25(8-2,9-3)22-14-13-20(30-22)23(27)28/h11-15,21,26H,7-10,16H2,1-6H3,(H,27,28)
InChIKeyHIDNNOVUZVKPLE-UHFFFAOYSA-N
MW432.63 g/mol
LogP6.29
Rot. Bonds10

About 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid

5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid (PubChem CID 10388112) has the molecular formula C25H36O4S and a molecular weight of 432.63 g/mol. Its IUPAC name is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid
PubChem CID10388112
Molecular FormulaC25H36O4S
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid
SMILESCCCc1cc(C(CC)(CC)c2ccc(C(=O)O)s2)ccc1OCC(O)C(C)(C)C
InChIInChI=1S/C25H36O4S/c1-7-10-17-15-18(11-12-19(17)29-16-21(26)24(4,5)6)25(8-2,9-3)22-14-13-20(30-22)23(27)28/h11-15,21,26H,7-10,16H2,1-6H3,(H,27,28)
InChIKeyHIDNNOVUZVKPLE-UHFFFAOYSA-N
XLogP6.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid (CID 10388112) is 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid is CCCc1cc(C(CC)(CC)c2ccc(C(=O)O)s2)ccc1OCC(O)C(C)(C)C.
What is the InChIKey of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid?
The InChIKey is HIDNNOVUZVKPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4S/c1-7-10-17-15-18(11-12-19(17)29-16-21(26)24(4,5)6)25(8-2,9-3)22-14-13-20(30-22)23(27)28/h11-15,21,26H,7-10,16H2,1-6H3,(H,27,28).
What are the key properties of 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid?
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid has a molecular weight of 432.63 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-propylphenyl]pentan-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10388112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).