6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid

C30H30O15 — CID 87099268

IUPAC6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESC=C(C)C(=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)C=C2C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C30H30O15/c1-13(2)23(35)43-15(5)29(27(39)40)9-7-17(19(11-29)21(31)32)25(37)45-26(38)18-8-10-30(28(41)42,12-20(18)22(33)34)16(6)44-24(36)14(3)4/h7-12,15-18H,1,3H2,2,4-6H3,(H,31,32)(H,33,34)(H,39,40)(H,41,42)
InChIKeyFBQDBRHZEZXRPO-UHFFFAOYSA-N
MW630.55 g/mol
LogP1.61
Rot. Bonds12

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

6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid (PubChem CID 87099268) has the molecular formula C30H30O15 and a molecular weight of 630.55 g/mol. Its IUPAC name is 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid
PubChem CID87099268
Molecular FormulaC30H30O15
Molecular Weight630.55 g/mol
Exact Mass630.16
IUPAC Name6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid
SMILESC=C(C)C(=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)C=C2C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C30H30O15/c1-13(2)23(35)43-15(5)29(27(39)40)9-7-17(19(11-29)21(31)32)25(37)45-26(38)18-8-10-30(28(41)42,12-20(18)22(33)34)16(6)44-24(36)14(3)4/h7-12,15-18H,1,3H2,2,4-6H3,(H,31,32)(H,33,34)(H,39,40)(H,41,42)
InChIKeyFBQDBRHZEZXRPO-UHFFFAOYSA-N
XLogP1.61
TPSA245.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.55
LogP ≤ 51.61
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'}

Analyze 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid (CID 87099268) is 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid is C=C(C)C(=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)C=C2C(=O)O)C(C(=O)O)=C1.
What is the InChIKey of 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid?
The InChIKey is FBQDBRHZEZXRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O15/c1-13(2)23(35)43-15(5)29(27(39)40)9-7-17(19(11-29)21(31)32)25(37)45-26(38)18-8-10-30(28(41)42,12-20(18)22(33)34)16(6)44-24(36)14(3)4/h7-12,15-18H,1,3H2,2,4-6H3,(H,31,32)(H,33,34)(H,39,40)(H,41,42).
What are the key properties of 6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid?
6-[2,4-dicarboxy-4-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid has a molecular weight of 630.55 g/mol, XLogP of 1.61, 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-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1-carbonyl]oxycarbonyl-3-[1-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-1,4-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 87099268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).