3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid

C20H30O4 — CID 69119136

IUPAC3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1ccc(C(C)(C)C)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C20H30O4/c1-7-24-19(23)15-11-12-16(20(4,5)6)14(17(15)18(21)22)10-8-9-13(2)3/h11-13H,7-10H2,1-6H3,(H,21,22)
InChIKeyWEQLVXPJTZXOKM-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.84
Rot. Bonds7

About 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid

3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid (PubChem CID 69119136) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
PubChem CID69119136
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
SMILESCCOC(=O)c1ccc(C(C)(C)C)c(CCCC(C)C)c1C(=O)O
InChIInChI=1S/C20H30O4/c1-7-24-19(23)15-11-12-16(20(4,5)6)14(17(15)18(21)22)10-8-9-13(2)3/h11-13H,7-10H2,1-6H3,(H,21,22)
InChIKeyWEQLVXPJTZXOKM-UHFFFAOYSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-3-tert-butyl-6-ethoxycarbonylbenzoic acid
CID 69119074
6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid
CID 87702594
2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
CID 23502377
4-chloro-6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 87703283
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69124985
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
4-ethyl-3-(13-methyltetradecyl)phthalic acid
CID 69475151
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
4-methyl-3-(14-methylpentadecyl)phthalic acid
CID 69473037
4-methyl-3-(8-methylnonyl)phthalic acid
CID 69474382

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid?
The IUPAC name of 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid (CID 69119136) is 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid?
The canonical SMILES for 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid is CCOC(=O)c1ccc(C(C)(C)C)c(CCCC(C)C)c1C(=O)O.
What is the InChIKey of 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid?
The InChIKey is WEQLVXPJTZXOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-24-19(23)15-11-12-16(20(4,5)6)14(17(15)18(21)22)10-8-9-13(2)3/h11-13H,7-10H2,1-6H3,(H,21,22).
What are the key properties of 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid?
3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid is sourced from PubChem (CID 69119136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).