4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid

C16H22O4 — CID 69126222

IUPAC4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
SMILESCCCC(C)(C)OC(=O)c1cc(C)c(C)cc1C(=O)O
InChIInChI=1S/C16H22O4/c1-6-7-16(4,5)20-15(19)13-9-11(3)10(2)8-12(13)14(17)18/h8-9H,6-7H2,1-5H3,(H,17,18)
InChIKeyLGWTUYAFNQCSDU-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.74
Rot. Bonds5

About 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid

4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid (PubChem CID 69126222) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
PubChem CID69126222
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
SMILESCCCC(C)(C)OC(=O)c1cc(C)c(C)cc1C(=O)O
InChIInChI=1S/C16H22O4/c1-6-7-16(4,5)20-15(19)13-9-11(3)10(2)8-12(13)14(17)18/h8-9H,6-7H2,1-5H3,(H,17,18)
InChIKeyLGWTUYAFNQCSDU-UHFFFAOYSA-N
XLogP3.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-4-methyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
CID 69124999
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
2-butoxycarbonyl-4-(5-butoxycarbonyl-4-carboxy-2-methylphenyl)-5-methylbenzoic acid
CID 54125036
2-O-tert-butyl 1-O-(2,2-dimethylpropyl) 4,5-dimethylbenzene-1,2-dicarboxylate
CID 23502441
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
2-(2,3-dimethylhexan-3-yloxycarbonyl)benzoic acid
CID 174458904
4,5-dibromo-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;ethane
CID 69126153
2-bromo-6-(2-methylheptan-2-yloxycarbonyl)benzoic acid
CID 18757330
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid
CID 69124377
2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
CID 62739730

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid (CID 69126222) is 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid is CCCC(C)(C)OC(=O)c1cc(C)c(C)cc1C(=O)O.
What is the InChIKey of 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
The InChIKey is LGWTUYAFNQCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-7-16(4,5)20-15(19)13-9-11(3)10(2)8-12(13)14(17)18/h8-9H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid?
4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69126222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).