4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

C29H42O8 — CID 134535240

About 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid

4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (PubChem CID 134535240) has the molecular formula C29H42O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
• PubChem CID: 134535240
• Molecular Formula: C29H42O8
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.29
• IUPAC Name: 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
• SMILES: C=C(C)C1CCC(C)=CC1c1c(OCCOCCOCCC(=O)O)cc(CCCCC)c(C(=O)O)c1O
• InChI: InChI=1S/C29H42O8/c1-5-6-7-8-21-18-24(37-16-15-36-14-13-35-12-11-25(30)31)27(28(32)26(21)29(33)34)23-17-20(4)9-10-22(23)19(2)3/h17-18,22-23,32H,2,5-16H2,1,3-4H3,(H,30,31)(H,33,34)
• InChIKey: REZOCONVJRPANK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (CID 134535240) is 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid.

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

The canonical SMILES for 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is C=C(C)C1CCC(C)=CC1c1c(OCCOCCOCCC(=O)O)cc(CCCCC)c(C(=O)O)c1O.

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

The InChIKey is REZOCONVJRPANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O8/c1-5-6-7-8-21-18-24(37-16-15-36-14-13-35-12-11-25(30)31)27(28(32)26(21)29(33)34)23-17-20(4)9-10-22(23)19(2)3/h17-18,22-23,32H,2,5-16H2,1,3-4H3,(H,30,31)(H,33,34).

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

4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid has a molecular weight of 518.65 g/mol, XLogP of 5.73, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid is sourced from PubChem (CID 134535240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).