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

C28H30O13 — CID 22463010

IUPAC5-[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
SMILESC=C(C)C(=O)OC(C)C1(C(=O)O)C=CC(OC2=CC(C(=O)O)(C(C)OC(=O)C(=C)C)C(C(=O)O)C=C2)=CC1C(=O)O
InChIInChI=1S/C28H30O13/c1-13(2)23(33)39-15(5)27(25(35)36)10-9-17(11-20(27)22(31)32)41-18-7-8-19(21(29)30)28(12-18,26(37)38)16(6)40-24(34)14(3)4/h7-12,15-16,19-20H,1,3H2,2,4-6H3,(H,29,30)(H,31,32)(H,35,36)(H,37,38)
InChIKeyLXUNRYUFIQLSQU-UHFFFAOYSA-N
MW574.54 g/mol
LogP2.47
Rot. Bonds12

About 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

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 (PubChem CID 22463010) has the molecular formula C28H30O13 and a molecular weight of 574.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID22463010
Molecular FormulaC28H30O13
Molecular Weight574.54 g/mol
Exact Mass574.17
IUPAC Name5-[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
SMILESC=C(C)C(=O)OC(C)C1(C(=O)O)C=CC(OC2=CC(C(=O)O)(C(C)OC(=O)C(=C)C)C(C(=O)O)C=C2)=CC1C(=O)O
InChIInChI=1S/C28H30O13/c1-13(2)23(33)39-15(5)27(25(35)36)10-9-17(11-20(27)22(31)32)41-18-7-8-19(21(29)30)28(12-18,26(37)38)16(6)40-24(34)14(3)4/h7-12,15-16,19-20H,1,3H2,2,4-6H3,(H,29,30)(H,31,32)(H,35,36)(H,37,38)
InChIKeyLXUNRYUFIQLSQU-UHFFFAOYSA-N
XLogP2.47
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OC(C)C1(C(=O)O)C=CC(OC2=CC(C(=O)O)(C(C)OC(=O)C(=C)C)C(C(=O)O)C=C2)=CC1C(=O)O.
What is the InChIKey of 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?
The InChIKey is LXUNRYUFIQLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O13/c1-13(2)23(33)39-15(5)27(25(35)36)10-9-17(11-20(27)22(31)32)41-18-7-8-19(21(29)30)28(12-18,26(37)38)16(6)40-24(34)14(3)4/h7-12,15-16,19-20H,1,3H2,2,4-6H3,(H,29,30)(H,31,32)(H,35,36)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 574.54 g/mol, XLogP of 2.47, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22463010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).