5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid

C20H22O11 — CID 139671078

IUPAC5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESCCOC1(OC2(OCC)C=CC=C(C(=O)O)C2C(=O)O)C=CC(C(=O)O)=C(C(=O)O)C1
InChIInChI=1S/C20H22O11/c1-3-29-19(9-7-11(15(21)22)13(10-19)17(25)26)31-20(30-4-2)8-5-6-12(16(23)24)14(20)18(27)28/h5-9,14H,3-4,10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyBNIQOMJKUGJEJC-UHFFFAOYSA-N
MW438.39 g/mol
LogP1.18
Rot. Bonds10

About 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid

5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid (PubChem CID 139671078) has the molecular formula C20H22O11 and a molecular weight of 438.39 g/mol. Its IUPAC name is 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid
PubChem CID139671078
Molecular FormulaC20H22O11
Molecular Weight438.39 g/mol
Exact Mass438.12
IUPAC Name5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid
SMILESCCOC1(OC2(OCC)C=CC=C(C(=O)O)C2C(=O)O)C=CC(C(=O)O)=C(C(=O)O)C1
InChIInChI=1S/C20H22O11/c1-3-29-19(9-7-11(15(21)22)13(10-19)17(25)26)31-20(30-4-2)8-5-6-12(16(23)24)14(20)18(27)28/h5-9,14H,3-4,10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyBNIQOMJKUGJEJC-UHFFFAOYSA-N
XLogP1.18
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
The IUPAC name of 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid (CID 139671078) is 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
The canonical SMILES for 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid is CCOC1(OC2(OCC)C=CC=C(C(=O)O)C2C(=O)O)C=CC(C(=O)O)=C(C(=O)O)C1.
What is the InChIKey of 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
The InChIKey is BNIQOMJKUGJEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O11/c1-3-29-19(9-7-11(15(21)22)13(10-19)17(25)26)31-20(30-4-2)8-5-6-12(16(23)24)14(20)18(27)28/h5-9,14H,3-4,10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid?
5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid has a molecular weight of 438.39 g/mol, XLogP of 1.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dicarboxy-1-ethoxycyclohexa-2,4-dien-1-yl)oxy-5-ethoxycyclohexa-1,3-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139671078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).