4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate

C11H12O7 — CID 174539345

IUPAC4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
SMILESCCOC(=O)c1ccc(C(=O)O)cc1C(=O)O.O
InChIInChI=1S/C11H10O6.H2O/c1-2-17-11(16)7-4-3-6(9(12)13)5-8(7)10(14)15;/h3-5H,2H2,1H3,(H,12,13)(H,14,15);1H2
InChIKeyGRXPNJQZYSHWPH-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.44
Rot. Bonds4

About 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate

4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate (PubChem CID 174539345) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
PubChem CID174539345
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Name4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
SMILESCCOC(=O)c1ccc(C(=O)O)cc1C(=O)O.O
InChIInChI=1S/C11H10O6.H2O/c1-2-17-11(16)7-4-3-6(9(12)13)5-8(7)10(14)15;/h3-5H,2H2,1H3,(H,12,13)(H,14,15);1H2
InChIKeyGRXPNJQZYSHWPH-UHFFFAOYSA-N
XLogP0.44
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-(2,2,2-trimethoxyethoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 139774965
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
4-[4-(2,4-dicarboxybenzoyl)oxy-3,3-bis[(2,4-dicarboxybenzoyl)oxymethyl]butoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 101496232
sodium;2-ethoxycarbonyl-5-sulfobenzoic acid;hydride
CID 175079130
4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
CID 134642453

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate?
The IUPAC name of 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate (CID 174539345) is 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate.
What is the SMILES notation for 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate?
The canonical SMILES for 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate is CCOC(=O)c1ccc(C(=O)O)cc1C(=O)O.O.
What is the InChIKey of 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate?
The InChIKey is GRXPNJQZYSHWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6.H2O/c1-2-17-11(16)7-4-3-6(9(12)13)5-8(7)10(14)15;/h3-5H,2H2,1H3,(H,12,13)(H,14,15);1H2.
What are the key properties of 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate?
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate has a molecular weight of 256.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate is sourced from PubChem (CID 174539345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).