5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid

C28H38O3S — CID 85041395

About 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid

5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 85041395) has the molecular formula C28H38O3S and a molecular weight of 454.68 g/mol. Its IUPAC name is 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
• PubChem CID: 85041395
• Molecular Formula: C28H38O3S
• Molecular Weight: 454.68 g/mol
• Exact Mass: 454.25
• IUPAC Name: 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid
• SMILES: CCCCCc1cc(-c2ccsc2C=CC(C)=CC(=O)O)c(OCCC)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H38O3S/c1-7-9-10-11-21-18-23(27(31-15-8-2)24(19-21)28(4,5)6)22-14-16-32-25(22)13-12-20(3)17-26(29)30/h12-14,16-19H,7-11,15H2,1-6H3,(H,29,30)
• InChIKey: KTWDMPHBFWZPJT-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.68
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?

The IUPAC name of 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid (CID 85041395) is 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid.

What is the SMILES notation for 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?

The canonical SMILES for 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid is CCCCCc1cc(-c2ccsc2C=CC(C)=CC(=O)O)c(OCCC)c(C(C)(C)C)c1.

What is the InChIKey of 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?

The InChIKey is KTWDMPHBFWZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3S/c1-7-9-10-11-21-18-23(27(31-15-8-2)24(19-21)28(4,5)6)22-14-16-32-25(22)13-12-20(3)17-26(29)30/h12-14,16-19H,7-11,15H2,1-6H3,(H,29,30).

What are the key properties of 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid?

5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 454.68 g/mol, XLogP of 8.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-tert-butyl-5-pentyl-2-propoxyphenyl)thiophen-2-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 85041395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).