4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid

C26H26O11 — CID 19380076

IUPAC4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
SMILESCCCCOC(=O)c1ccc(C(=O)O)cc1C(=O)OC(=O)c1cc(C(=O)O)ccc1C(=O)OCCCC
InChIInChI=1S/C26H26O11/c1-3-5-11-35-23(31)17-9-7-15(21(27)28)13-19(17)25(33)37-26(34)20-14-16(22(29)30)8-10-18(20)24(32)36-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDTALHHXOBVVATE-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.99
Rot. Bonds12

About 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid

4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid (PubChem CID 19380076) has the molecular formula C26H26O11 and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
PubChem CID19380076
Molecular FormulaC26H26O11
Molecular Weight514.48 g/mol
Exact Mass514.15
IUPAC Name4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
SMILESCCCCOC(=O)c1ccc(C(=O)O)cc1C(=O)OC(=O)c1cc(C(=O)O)ccc1C(=O)OCCCC
InChIInChI=1S/C26H26O11/c1-3-5-11-35-23(31)17-9-7-15(21(27)28)13-19(17)25(33)37-26(34)20-14-16(22(29)30)8-10-18(20)24(32)36-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyDTALHHXOBVVATE-UHFFFAOYSA-N
XLogP3.99
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 90281183
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
4-decoxycarbonylphthalic acid
CID 22757980
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
4-hexoxycarbonylbenzene-1,3-dicarboxylate
CID 71442317

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid?
The IUPAC name of 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid (CID 19380076) is 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid?
The canonical SMILES for 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid is CCCCOC(=O)c1ccc(C(=O)O)cc1C(=O)OC(=O)c1cc(C(=O)O)ccc1C(=O)OCCCC.
What is the InChIKey of 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid?
The InChIKey is DTALHHXOBVVATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O11/c1-3-5-11-35-23(31)17-9-7-15(21(27)28)13-19(17)25(33)37-26(34)20-14-16(22(29)30)8-10-18(20)24(32)36-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid?
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid has a molecular weight of 514.48 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 19380076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).