4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid

C20H22O10 — CID 70420422

IUPAC4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCC1=C(OCCOC2=C(C)CC(C(=O)O)(C(=O)O)C=C2)C=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C20H22O10/c1-11-9-19(15(21)22,16(23)24)5-3-13(11)29-7-8-30-14-4-6-20(17(25)26,18(27)28)10-12(14)2/h3-6H,7-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyCCQWZZNWRPPUGI-UHFFFAOYSA-N
MW422.39 g/mol
LogP1.80
Rot. Bonds9

About 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid

4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 70420422) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID70420422
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Name4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCC1=C(OCCOC2=C(C)CC(C(=O)O)(C(=O)O)C=C2)C=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C20H22O10/c1-11-9-19(15(21)22,16(23)24)5-3-13(11)29-7-8-30-14-4-6-20(17(25)26,18(27)28)10-12(14)2/h3-6H,7-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyCCQWZZNWRPPUGI-UHFFFAOYSA-N
XLogP1.80
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 70420422) is 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid is CC1=C(OCCOC2=C(C)CC(C(=O)O)(C(=O)O)C=C2)C=CC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is CCQWZZNWRPPUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O10/c1-11-9-19(15(21)22,16(23)24)5-3-13(11)29-7-8-30-14-4-6-20(17(25)26,18(27)28)10-12(14)2/h3-6H,7-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid?
4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 422.39 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 70420422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).