5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid

C24H34O3S2 — CID 20633490

IUPAC5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CO)CCCc1ccc(/C=C/c2ccc(CCCC(C)(C)C(=O)O)s2)s1
InChIInChI=1S/C24H34O3S2/c1-23(2,17-25)15-5-7-18-9-11-20(28-18)13-14-21-12-10-19(29-21)8-6-16-24(3,4)22(26)27/h9-14,25H,5-8,15-17H2,1-4H3,(H,26,27)/b14-13+
InChIKeyNHEQQOBNTRQRTA-BUHFOSPRSA-N
MW434.67 g/mol
LogP6.75
Rot. Bonds12

About 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid

5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid (PubChem CID 20633490) has the molecular formula C24H34O3S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid
PubChem CID20633490
Molecular FormulaC24H34O3S2
Molecular Weight434.67 g/mol
Exact Mass434.19
IUPAC Name5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CO)CCCc1ccc(/C=C/c2ccc(CCCC(C)(C)C(=O)O)s2)s1
InChIInChI=1S/C24H34O3S2/c1-23(2,17-25)15-5-7-18-9-11-20(28-18)13-14-21-12-10-19(29-21)8-6-16-24(3,4)22(26)27/h9-14,25H,5-8,15-17H2,1-4H3,(H,26,27)/b14-13+
InChIKeyNHEQQOBNTRQRTA-BUHFOSPRSA-N
XLogP6.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid (CID 20633490) is 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid is CC(C)(CO)CCCc1ccc(/C=C/c2ccc(CCCC(C)(C)C(=O)O)s2)s1.
What is the InChIKey of 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid?
The InChIKey is NHEQQOBNTRQRTA-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H34O3S2/c1-23(2,17-25)15-5-7-18-9-11-20(28-18)13-14-21-12-10-19(29-21)8-6-16-24(3,4)22(26)27/h9-14,25H,5-8,15-17H2,1-4H3,(H,26,27)/b14-13+.
What are the key properties of 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid?
5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid has a molecular weight of 434.67 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-[5-(5-hydroxy-4,4-dimethylpentyl)thiophen-2-yl]ethenyl]thiophen-2-yl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 20633490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).