2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid

C29H40O6 — CID 135226534

About 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid

2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid (PubChem CID 135226534) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid
• PubChem CID: 135226534
• Molecular Formula: C29H40O6
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.28
• IUPAC Name: 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid
• SMILES: C#CCOCCOCCOc1cc(CCCCC)c(C(=O)O)c(O)c1C1C=C(C)CCC1C(=C)C
• InChI: InChI=1S/C29H40O6/c1-6-8-9-10-22-19-25(35-17-16-34-15-14-33-13-7-2)27(28(30)26(22)29(31)32)24-18-21(5)11-12-23(24)20(3)4/h2,18-19,23-24,30H,3,6,8-17H2,1,4-5H3,(H,31,32)
• InChIKey: ZZPPBBTUFXWYIH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid?

The IUPAC name of 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid (CID 135226534) is 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid.

What is the SMILES notation for 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid?

The canonical SMILES for 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid is C#CCOCCOCCOc1cc(CCCCC)c(C(=O)O)c(O)c1C1C=C(C)CCC1C(=C)C.

What is the InChIKey of 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid?

The InChIKey is ZZPPBBTUFXWYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-6-8-9-10-22-19-25(35-17-16-34-15-14-33-13-7-2)27(28(30)26(22)29(31)32)24-18-21(5)11-12-23(24)20(3)4/h2,18-19,23-24,30H,3,6,8-17H2,1,4-5H3,(H,31,32).

What are the key properties of 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid?

2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid has a molecular weight of 484.63 g/mol, XLogP of 5.88, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentyl-4-[2-(2-prop-2-ynoxyethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 135226534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).