2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid

C14H16O6 — CID 101299981

IUPAC2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
SMILESCCOC(=O)c1cc(CC)ccc1C(=O)OCC(=O)O
InChIInChI=1S/C14H16O6/c1-3-9-5-6-10(13(17)20-8-12(15)16)11(7-9)14(18)19-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyPNAGALXIVARQNE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.67
Rot. Bonds6

About 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid

2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid (PubChem CID 101299981) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
PubChem CID101299981
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
SMILESCCOC(=O)c1cc(CC)ccc1C(=O)OCC(=O)O
InChIInChI=1S/C14H16O6/c1-3-9-5-6-10(13(17)20-8-12(15)16)11(7-9)14(18)19-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyPNAGALXIVARQNE-UHFFFAOYSA-N
XLogP1.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
CID 134640830
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
propyl 2-carbamoyl-5-ethylbenzoate
CID 57025682
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
2-(3-ethoxycarbonyl-4-hydrazinylphenyl)acetic acid
CID 134640848

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid?
The IUPAC name of 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid (CID 101299981) is 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid.
What is the SMILES notation for 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid?
The canonical SMILES for 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid is CCOC(=O)c1cc(CC)ccc1C(=O)OCC(=O)O.
What is the InChIKey of 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid?
The InChIKey is PNAGALXIVARQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-3-9-5-6-10(13(17)20-8-12(15)16)11(7-9)14(18)19-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid?
2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid is sourced from PubChem (CID 101299981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).