4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid

C17H24O4 — CID 139911678

IUPAC4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
SMILESCCc1cc(C(=O)OC(CC)C(C)C)c(C(=O)O)cc1C
InChIInChI=1S/C17H24O4/c1-6-12-9-14(13(16(18)19)8-11(12)5)17(20)21-15(7-2)10(3)4/h8-10,15H,6-7H2,1-5H3,(H,18,19)
InChIKeyUSTWIKXFXHILKI-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.85
Rot. Bonds6

About 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid

4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid (PubChem CID 139911678) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
PubChem CID139911678
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
SMILESCCc1cc(C(=O)OC(CC)C(C)C)c(C(=O)O)cc1C
InChIInChI=1S/C17H24O4/c1-6-12-9-14(13(16(18)19)8-11(12)5)17(20)21-15(7-2)10(3)4/h8-10,15H,6-7H2,1-5H3,(H,18,19)
InChIKeyUSTWIKXFXHILKI-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid (CID 139911678) is 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid is CCc1cc(C(=O)OC(CC)C(C)C)c(C(=O)O)cc1C.
What is the InChIKey of 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
The InChIKey is USTWIKXFXHILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-12-9-14(13(16(18)19)8-11(12)5)17(20)21-15(7-2)10(3)4/h8-10,15H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid?
4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 139911678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).