4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid

C14H16O9 — CID 139774965

IUPAC4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCOC(COC(=O)c1ccc(C(=O)O)cc1C(=O)O)(OC)OC
InChIInChI=1S/C14H16O9/c1-20-14(21-2,22-3)7-23-13(19)9-5-4-8(11(15)16)6-10(9)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyILPZGOJLKARSTN-UHFFFAOYSA-N
MW328.27 g/mol
LogP0.83
Rot. Bonds8

About 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid

4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid (PubChem CID 139774965) has the molecular formula C14H16O9 and a molecular weight of 328.27 g/mol. Its IUPAC name is 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
PubChem CID139774965
Molecular FormulaC14H16O9
Molecular Weight328.27 g/mol
Exact Mass328.08
IUPAC Name4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
SMILESCOC(COC(=O)c1ccc(C(=O)O)cc1C(=O)O)(OC)OC
InChIInChI=1S/C14H16O9/c1-20-14(21-2,22-3)7-23-13(19)9-5-4-8(11(15)16)6-10(9)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyILPZGOJLKARSTN-UHFFFAOYSA-N
XLogP0.83
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 101496232
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-(2-propylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 86184000
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
4-butoxycarbonyl-3-(2-butoxycarbonyl-5-carboxybenzoyl)oxycarbonylbenzoic acid
CID 19380076
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid (CID 139774965) is 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid is COC(COC(=O)c1ccc(C(=O)O)cc1C(=O)O)(OC)OC.
What is the InChIKey of 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid?
The InChIKey is ILPZGOJLKARSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O9/c1-20-14(21-2,22-3)7-23-13(19)9-5-4-8(11(15)16)6-10(9)12(17)18/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid?
4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid has a molecular weight of 328.27 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139774965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).