5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid

C16H14O9 — CID 138471628

IUPAC5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC=C(OC2=CC=CC(C(=O)O)(C(=O)O)C2)C1
InChIInChI=1S/C16H14O9/c17-11(18)15(12(19)20)5-1-3-9(7-15)25-10-4-2-6-16(8-10,13(21)22)14(23)24/h1-6H,7-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyPOGOTYSSMDDYSC-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.00
Rot. Bonds6

About 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid

5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 138471628) has the molecular formula C16H14O9 and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID138471628
Molecular FormulaC16H14O9
Molecular Weight350.28 g/mol
Exact Mass350.06
IUPAC Name5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)C=CC=C(OC2=CC=CC(C(=O)O)(C(=O)O)C2)C1
InChIInChI=1S/C16H14O9/c17-11(18)15(12(19)20)5-1-3-9(7-15)25-10-4-2-6-16(8-10,13(21)22)14(23)24/h1-6H,7-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyPOGOTYSSMDDYSC-UHFFFAOYSA-N
XLogP1.00
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methylidenecyclopent-2-ene-1,1-dicarboxylic acid
CID 19754990
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22182299
bis(prop-2-enyl) 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 70131463
1-ethyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699547
5-amino-1-(methylcarbamoyl)cyclohexa-2,4-diene-1-carboxylic acid;2,5-dimethylfuran
CID 70127253
1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141483693
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
4-[2-(4,4-dicarboxy-2-methylcyclohexa-1,5-dien-1-yl)oxyethoxy]-5-methylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 70420422
1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 87233983
2-methoxycarbonyl-1H-naphthalene-2-carboxylic acid
CID 150453340
1-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18429280

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 138471628) is 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)C=CC=C(OC2=CC=CC(C(=O)O)(C(=O)O)C2)C1.
What is the InChIKey of 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is POGOTYSSMDDYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O9/c17-11(18)15(12(19)20)5-1-3-9(7-15)25-10-4-2-6-16(8-10,13(21)22)14(23)24/h1-6H,7-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 350.28 g/mol, XLogP of 1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dicarboxycyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 138471628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).