4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid

C32H34O11 — CID 171460630

IUPAC4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
SMILESCCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H34O11/c1-3-22(2)30(35)41-21-19-39-17-16-38-18-20-40-26-10-6-24(7-11-26)31(36)43-28-14-8-25(9-15-28)32(37)42-27-12-4-23(5-13-27)29(33)34/h4-15,22H,3,16-21H2,1-2H3,(H,33,34)
InChIKeyFATCMNOMYVWPDH-UHFFFAOYSA-N
MW594.61 g/mol
LogP4.82
Rot. Bonds17

About 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid

4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid (PubChem CID 171460630) has the molecular formula C32H34O11 and a molecular weight of 594.61 g/mol. Its IUPAC name is 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
PubChem CID171460630
Molecular FormulaC32H34O11
Molecular Weight594.61 g/mol
Exact Mass594.21
IUPAC Name4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
SMILESCCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H34O11/c1-3-22(2)30(35)41-21-19-39-17-16-38-18-20-40-26-10-6-24(7-11-26)31(36)43-28-14-8-25(9-15-28)32(37)42-27-12-4-23(5-13-27)29(33)34/h4-15,22H,3,16-21H2,1-2H3,(H,33,34)
InChIKeyFATCMNOMYVWPDH-UHFFFAOYSA-N
XLogP4.82
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 155634847
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
CID 58957613
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 170127805

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid (CID 171460630) is 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid is CCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid?
The InChIKey is FATCMNOMYVWPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O11/c1-3-22(2)30(35)41-21-19-39-17-16-38-18-20-40-26-10-6-24(7-11-26)31(36)43-28-14-8-25(9-15-28)32(37)42-27-12-4-23(5-13-27)29(33)34/h4-15,22H,3,16-21H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid?
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid has a molecular weight of 594.61 g/mol, XLogP of 4.82, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid is sourced from PubChem (CID 171460630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).