4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

C14H14O8 — CID 18349362

IUPAC4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)C(=O)OCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C14H14O8/c1-7(2)12(19)22-6-14(13(20)21)4-3-8(10(15)16)9(5-14)11(17)18/h3-5,8H,1,6H2,2H3,(H,15,16)(H,17,18)(H,20,21)
InChIKeyRLJKDKYJGVFEQA-UHFFFAOYSA-N
MW310.26 g/mol
LogP0.46
Rot. Bonds6

About 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid

4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (PubChem CID 18349362) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
PubChem CID18349362
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Name4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid
SMILESC=C(C)C(=O)OCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1
InChIInChI=1S/C14H14O8/c1-7(2)12(19)22-6-14(13(20)21)4-3-8(10(15)16)9(5-14)11(17)18/h3-5,8H,1,6H2,2H3,(H,15,16)(H,17,18)(H,20,21)
InChIKeyRLJKDKYJGVFEQA-UHFFFAOYSA-N
XLogP0.46
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 50.46
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-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The IUPAC name of 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid (CID 18349362) is 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is C=C(C)C(=O)OCC1(C(=O)O)C=CC(C(=O)O)C(C(=O)O)=C1.
What is the InChIKey of 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
The InChIKey is RLJKDKYJGVFEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O8/c1-7(2)12(19)22-6-14(13(20)21)4-3-8(10(15)16)9(5-14)11(17)18/h3-5,8H,1,6H2,2H3,(H,15,16)(H,17,18)(H,20,21).
What are the key properties of 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid?
4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid has a molecular weight of 310.26 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxymethyl)cyclohexa-2,5-diene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 18349362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).