2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid

C18H26O4 — CID 69119074

IUPAC2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
SMILESCCCCc1c(C(C)(C)C)ccc(C(=O)OCC)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-6-8-9-12-14(18(3,4)5)11-10-13(15(12)16(19)20)17(21)22-7-2/h10-11H,6-9H2,1-5H3,(H,19,20)
InChIKeyXSPDKHDKBJSJLX-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.20
Rot. Bonds6

About 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid

2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid (PubChem CID 69119074) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
PubChem CID69119074
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
SMILESCCCCc1c(C(C)(C)C)ccc(C(=O)OCC)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-6-8-9-12-14(18(3,4)5)11-10-13(15(12)16(19)20)17(21)22-7-2/h10-11H,6-9H2,1-5H3,(H,19,20)
InChIKeyXSPDKHDKBJSJLX-UHFFFAOYSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
CID 69119136
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69124985
6-butoxycarbonyl-2-(2,2-dimethylpropyl)-3-methylbenzoic acid
CID 69119220
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
3-(2,2-dimethylpropyl)-6-ethoxycarbonyl-2-fluorobenzoic acid
CID 69119210
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
CID 172843496
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
3,4-dibutylphthalic acid;silicic acid
CID 67175411
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid?
The IUPAC name of 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid (CID 69119074) is 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid?
The canonical SMILES for 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid is CCCCc1c(C(C)(C)C)ccc(C(=O)OCC)c1C(=O)O.
What is the InChIKey of 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid?
The InChIKey is XSPDKHDKBJSJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-6-8-9-12-14(18(3,4)5)11-10-13(15(12)16(19)20)17(21)22-7-2/h10-11H,6-9H2,1-5H3,(H,19,20).
What are the key properties of 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid?
2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 69119074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).