5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid

C14H12O6 — CID 70013291

IUPAC5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid
SMILESC=C(C)C(=O)Oc1cc(C(=O)O)c(C(=O)O)c2c1CC2
InChIInChI=1S/C14H12O6/c1-6(2)14(19)20-10-5-9(12(15)16)11(13(17)18)8-4-3-7(8)10/h5H,1,3-4H2,2H3,(H,15,16)(H,17,18)
InChIKeyBRFKHPZLDKPFBR-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.66
Rot. Bonds4

About 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid

5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid (PubChem CID 70013291) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid
PubChem CID70013291
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid
SMILESC=C(C)C(=O)Oc1cc(C(=O)O)c(C(=O)O)c2c1CC2
InChIInChI=1S/C14H12O6/c1-6(2)14(19)20-10-5-9(12(15)16)11(13(17)18)8-4-3-7(8)10/h5H,1,3-4H2,2H3,(H,15,16)(H,17,18)
InChIKeyBRFKHPZLDKPFBR-UHFFFAOYSA-N
XLogP1.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid with MolForge

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Related Compounds

3,8-dihydroxy-4-methyl-6H-benzo[c]chromen-6-one
CID 10331951
3,8-dihydroxy-7-methyl-6H-benzo[c]chromen-6-one
CID 44408971
4-Methoxyphthalic acid
CID 74665
3-Acetoxy-2-methylbenzoic acid
CID 3798557
3-hydroxy-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
CID 5407968
4-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yloxy)-benzoic acid
CID 9884280
3,8-dihydroxy-4,7,10-trimethyl-6H-benzo[c]chromen-6-one
CID 10084479
3,8-dihydroxy-1,4-dimethyl-6H-benzo[c]chromen-6-one
CID 10244111
10-ethyl-3,8-dihydroxy-4-methyl-6H-benzo[c]chromen-6-one
CID 10400919
3,8-dihydroxy-4,10-dimethyl-6H-benzo[c]chromen-6-one
CID 10467580
3,8-dihydroxy-1,4,7-trimethyl-6H-benzo[c]chromen-6-one
CID 10468337
3,8-dihydroxy-1,7-dimethyl-6H-benzo[c]chromen-6-one
CID 11777154

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid?
The IUPAC name of 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid (CID 70013291) is 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid?
The canonical SMILES for 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid is C=C(C)C(=O)Oc1cc(C(=O)O)c(C(=O)O)c2c1CC2.
What is the InChIKey of 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid?
The InChIKey is BRFKHPZLDKPFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-6(2)14(19)20-10-5-9(12(15)16)11(13(17)18)8-4-3-7(8)10/h5H,1,3-4H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid?
5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxy)bicyclo[4.2.0]octa-1,3,5-triene-2,3-dicarboxylic acid is sourced from PubChem (CID 70013291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).