2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid

C17H24O4 — CID 103974375

IUPAC2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C17H24O4/c1-6-17(15(18)19,16(20)21-7-2)10-14-12(4)8-11(3)9-13(14)5/h8-9H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyZIMCSUMLPVACNV-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.20
Rot. Bonds6

About 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid

2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid (PubChem CID 103974375) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
PubChem CID103974375
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C17H24O4/c1-6-17(15(18)19,16(20)21-7-2)10-14-12(4)8-11(3)9-13(14)5/h8-9H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyZIMCSUMLPVACNV-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid (CID 103974375) is 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid is CCOC(=O)C(CC)(Cc1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid?
The InChIKey is ZIMCSUMLPVACNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-17(15(18)19,16(20)21-7-2)10-14-12(4)8-11(3)9-13(14)5/h8-9H,6-7,10H2,1-5H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid?
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid is sourced from PubChem (CID 103974375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).