2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid

C26H30O8 — CID 54125036

IUPAC2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
SMILESCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCC)c(C(=O)O)cc2C)c(C)cc1C(=O)O
InChIInChI=1S/C26H30O8/c1-5-7-9-33-25(31)21-13-17(15(3)11-19(21)23(27)28)18-14-22(26(32)34-10-8-6-2)20(24(29)30)12-16(18)4/h11-14H,5-10H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyNQIQTSPSHSPBPG-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.28
Rot. Bonds11

About 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid

2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid (PubChem CID 54125036) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
PubChem CID54125036
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
SMILESCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCC)c(C(=O)O)cc2C)c(C)cc1C(=O)O
InChIInChI=1S/C26H30O8/c1-5-7-9-33-25(31)21-13-17(15(3)11-19(21)23(27)28)18-14-22(26(32)34-10-8-6-2)20(24(29)30)12-16(18)4/h11-14H,5-10H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyNQIQTSPSHSPBPG-UHFFFAOYSA-N
XLogP5.28
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
butyl 4-amino-2-methylbenzoate
CID 45089758
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid?
The IUPAC name of 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid (CID 54125036) is 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid?
The canonical SMILES for 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid is CCCCOC(=O)c1cc(-c2cc(C(=O)OCCCC)c(C(=O)O)cc2C)c(C)cc1C(=O)O.
What is the InChIKey of 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid?
The InChIKey is NQIQTSPSHSPBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8/c1-5-7-9-33-25(31)21-13-17(15(3)11-19(21)23(27)28)18-14-22(26(32)34-10-8-6-2)20(24(29)30)12-16(18)4/h11-14H,5-10H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid?
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid has a molecular weight of 470.52 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid is sourced from PubChem (CID 54125036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).