1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C12H12O6 — CID 19861625

IUPAC1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C12H12O6/c1-7(2)10(15)18-12(11(16)17)6-4-3-5-8(12)9(13)14/h3-6,8H,1H2,2H3,(H,13,14)(H,16,17)
InChIKeyXLTXRXZPEYODID-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.76
Rot. Bonds4

About 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid

1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 19861625) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID19861625
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=C(C)C(=O)OC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C12H12O6/c1-7(2)10(15)18-12(11(16)17)6-4-3-5-8(12)9(13)14/h3-6,8H,1H2,2H3,(H,13,14)(H,16,17)
InChIKeyXLTXRXZPEYODID-UHFFFAOYSA-N
XLogP0.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 19861625) is 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid is C=C(C)C(=O)OC1(C(=O)O)C=CC=CC1C(=O)O.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is XLTXRXZPEYODID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-7(2)10(15)18-12(11(16)17)6-4-3-5-8(12)9(13)14/h3-6,8H,1H2,2H3,(H,13,14)(H,16,17).
What are the key properties of 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 19861625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).