6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid

C28H26O15 — CID 87660451

IUPAC6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESC=CC(=O)OC(C)C1(C(=O)O)C=CC(C(=O)OC(=O)C2C=CC(C(=O)O)(C(C)OC(=O)C=C)C=C2C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C28H26O15/c1-5-19(29)41-13(3)27(25(37)38)9-7-15(17(11-27)21(31)32)23(35)43-24(36)16-8-10-28(26(39)40,12-18(16)22(33)34)14(4)42-20(30)6-2/h5-16H,1-2H2,3-4H3,(H,31,32)(H,33,34)(H,37,38)(H,39,40)
InChIKeyWBQBUPDIBJIQGO-UHFFFAOYSA-N
MW602.50 g/mol
LogP0.83
Rot. Bonds12

About 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid

6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid (PubChem CID 87660451) has the molecular formula C28H26O15 and a molecular weight of 602.50 g/mol. Its IUPAC name is 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid
PubChem CID87660451
Molecular FormulaC28H26O15
Molecular Weight602.50 g/mol
Exact Mass602.13
IUPAC Name6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESC=CC(=O)OC(C)C1(C(=O)O)C=CC(C(=O)OC(=O)C2C=CC(C(=O)O)(C(C)OC(=O)C=C)C=C2C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C28H26O15/c1-5-19(29)41-13(3)27(25(37)38)9-7-15(17(11-27)21(31)32)23(35)43-24(36)16-8-10-28(26(39)40,12-18(16)22(33)34)14(4)42-20(30)6-2/h5-16H,1-2H2,3-4H3,(H,31,32)(H,33,34)(H,37,38)(H,39,40)
InChIKeyWBQBUPDIBJIQGO-UHFFFAOYSA-N
XLogP0.83
TPSA245.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (1S,6S)-6-hydroxy-1-methylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515503
4-[1-(2-Methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 17892910
4-(2-Methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 18349362
4-[2-(2-Methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 18920686
4-(2-Methylprop-2-enoxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 21938736
5-[3,4-Dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,5-dien-1-yl]oxy-1-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22463010
4-[1-(2-Methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 23166791
1,4-Bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 23514208
2-Methyl-1-(2-methylcyclohexa-2,5-dien-1-yl)oxycarbonylcyclohexa-2,5-diene-1-carboxylic acid
CID 57003412
6-[1-(2-methylprop-2-enoyloxy)ethyl]-2H-naphthalene-1,2,6-tricarboxylic acid
CID 66586191
4-(1-Prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 67263177
4-[2-(2-Methylprop-2-enoxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 67892849

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid (CID 87660451) is 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid is C=CC(=O)OC(C)C1(C(=O)O)C=CC(C(=O)OC(=O)C2C=CC(C(=O)O)(C(C)OC(=O)C=C)C=C2C(=O)O)C(C(=O)O)=C1.
What is the InChIKey of 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid?
The InChIKey is WBQBUPDIBJIQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O15/c1-5-19(29)41-13(3)27(25(37)38)9-7-15(17(11-27)21(31)32)23(35)43-24(36)16-8-10-28(26(39)40,12-18(16)22(33)34)14(4)42-20(30)6-2/h5-16H,1-2H2,3-4H3,(H,31,32)(H,33,34)(H,37,38)(H,39,40).
What are the key properties of 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid?
6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid has a molecular weight of 602.50 g/mol, XLogP of 0.83, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-dicarboxy-4-(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-(1-prop-2-enoyloxyethyl)cyclohexa-1,4-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 87660451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).