4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

C15H16O8 — CID 18920686

IUPAC4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)C(=O)OCCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C15H16O8/c1-8(2)13(20)23-6-5-15(14(21)22)4-3-9(11(16)17)10(7-15)12(18)19/h3-4,7,9H,1,5-6H2,2H3,(H,16,17)(H,18,19)(H,21,22)
InChIKeyDWISNZFSMAISLO-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.85
Rot. Bonds7

About 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (PubChem CID 18920686) has the molecular formula C15H16O8 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
PubChem CID18920686
Molecular FormulaC15H16O8
Molecular Weight324.29 g/mol
Exact Mass324.08
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)C(=O)OCCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C15H16O8/c1-8(2)13(20)23-6-5-15(14(21)22)4-3-9(11(16)17)10(7-15)12(18)19/h3-4,7,9H,1,5-6H2,2H3,(H,16,17)(H,18,19)(H,21,22)
InChIKeyDWISNZFSMAISLO-UHFFFAOYSA-N
XLogP0.85
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (CID 18920686) is 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is C=C(C)C(=O)OCCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is DWISNZFSMAISLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O8/c1-8(2)13(20)23-6-5-15(14(21)22)4-3-9(11(16)17)10(7-15)12(18)19/h3-4,7,9H,1,5-6H2,2H3,(H,16,17)(H,18,19)(H,21,22).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)ethyl]cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 18920686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).