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

C30H45BrO7 — CID 135226536

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

4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (PubChem CID 135226536) has the molecular formula C30H45BrO7 and a molecular weight of 597.59 g/mol. Its IUPAC name is 4-[2-[2-[2-(2-bromoethoxy)ethoxy]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-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid
• PubChem CID: 135226536
• Molecular Formula: C30H45BrO7
• Molecular Weight: 597.59 g/mol
• Exact Mass: 596.23
• IUPAC Name: 4-[2-[2-[2-(2-bromoethoxy)ethoxy]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(OCCOCCOCCOCCBr)cc(CCCCC)c(C(=O)O)c1O
• InChI: InChI=1S/C30H45BrO7/c1-5-6-7-8-23-20-26(38-18-17-37-16-15-36-14-13-35-12-11-31)28(29(32)27(23)30(33)34)25-19-22(4)9-10-24(25)21(2)3/h19-20,24-25,32H,2,5-18H2,1,3-4H3,(H,33,34)
• InChIKey: MOMJQGFHOHUIJC-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(2-bromoethoxy)ethoxy]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-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]-2-hydroxy-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-6-pentylbenzoic acid (CID 135226536) is 4-[2-[2-[2-(2-bromoethoxy)ethoxy]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-(2-bromoethoxy)ethoxy]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-(2-bromoethoxy)ethoxy]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(OCCOCCOCCOCCBr)cc(CCCCC)c(C(=O)O)c1O.

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

The InChIKey is MOMJQGFHOHUIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45BrO7/c1-5-6-7-8-23-20-26(38-18-17-37-16-15-36-14-13-35-12-11-31)28(29(32)27(23)30(33)34)25-19-22(4)9-10-24(25)21(2)3/h19-20,24-25,32H,2,5-18H2,1,3-4H3,(H,33,34).

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

4-[2-[2-[2-(2-bromoethoxy)ethoxy]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 597.59 g/mol, XLogP of 6.66, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(2-bromoethoxy)ethoxy]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 135226536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).