6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid

C16H22O5 — CID 172843496

IUPAC6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
SMILESCCOCCOC(=O)c1ccc(CC)c(CC)c1C(=O)O
InChIInChI=1S/C16H22O5/c1-4-11-7-8-13(14(15(17)18)12(11)5-2)16(19)21-10-9-20-6-3/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyXCMDMTOKMIDVMS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.70
Rot. Bonds8

About 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid

6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid (PubChem CID 172843496) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid.

Molecular Properties

Compound Name6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
PubChem CID172843496
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid
SMILESCCOCCOC(=O)c1ccc(CC)c(CC)c1C(=O)O
InChIInChI=1S/C16H22O5/c1-4-11-7-8-13(14(15(17)18)12(11)5-2)16(19)21-10-9-20-6-3/h7-8H,4-6,9-10H2,1-3H3,(H,17,18)
InChIKeyXCMDMTOKMIDVMS-UHFFFAOYSA-N
XLogP2.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-ethoxycarbonyl-3-ethyl-2-(4-methylpentyl)benzoic acid
CID 69119830
bis(3-methylbutyl) 3,4-diethylbenzene-1,2-dicarboxylate
CID 174952573
3,4-diethylphthalic acid;tris(nitric acid)
CID 173079536
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531
hexyl 3,4-diethyl-2-hydroxybenzoate
CID 175409220
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
CID 87733467
2-(2-ethoxyethyl)naphthalene-1,4,5,8-tetracarboxylic acid
CID 21265398
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
CID 79082161

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid?
The IUPAC name of 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid (CID 172843496) is 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid.
What is the SMILES notation for 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid?
The canonical SMILES for 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid is CCOCCOC(=O)c1ccc(CC)c(CC)c1C(=O)O.
What is the InChIKey of 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid?
The InChIKey is XCMDMTOKMIDVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-4-11-7-8-13(14(15(17)18)12(11)5-2)16(19)21-10-9-20-6-3/h7-8H,4-6,9-10H2,1-3H3,(H,17,18).
What are the key properties of 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid?
6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyethoxycarbonyl)-2,3-diethylbenzoic acid is sourced from PubChem (CID 172843496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).