5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid

C17H24O4 — CID 69124999

IUPAC5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
SMILESCCCC(C)(C)OC(=O)c1cc(C)c(CC)cc1C(=O)O
InChIInChI=1S/C17H24O4/c1-6-8-17(4,5)21-16(20)14-9-11(3)12(7-2)10-13(14)15(18)19/h9-10H,6-8H2,1-5H3,(H,18,19)
InChIKeyFAHLUZJJLRHBJY-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.99
Rot. Bonds6

About 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid

5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid (PubChem CID 69124999) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
PubChem CID69124999
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
SMILESCCCC(C)(C)OC(=O)c1cc(C)c(CC)cc1C(=O)O
InChIInChI=1S/C17H24O4/c1-6-8-17(4,5)21-16(20)14-9-11(3)12(7-2)10-13(14)15(18)19/h9-10H,6-8H2,1-5H3,(H,18,19)
InChIKeyFAHLUZJJLRHBJY-UHFFFAOYSA-N
XLogP3.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
CID 69126222
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 139911678
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid (CID 69124999) is 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid is CCCC(C)(C)OC(=O)c1cc(C)c(CC)cc1C(=O)O.
What is the InChIKey of 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
The InChIKey is FAHLUZJJLRHBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-8-17(4,5)21-16(20)14-9-11(3)12(7-2)10-13(14)15(18)19/h9-10H,6-8H2,1-5H3,(H,18,19).
What are the key properties of 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69124999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).