cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate

C11H14O6 — CID 88665884

IUPACcyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O=C(O)C1=C(C(=O)O)CC1
InChIInChI=1S/C6H6O4.C5H8O2/c7-5(8)3-1-2-4(3)6(9)10;1-4(2)5(6)7-3/h1-2H2,(H,7,8)(H,9,10);1H2,2-3H3
InChIKeyVJCVRIOANDLEMX-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.98
Rot. Bonds3

About cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate

cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate (PubChem CID 88665884) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namecyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate
PubChem CID88665884
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namecyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O=C(O)C1=C(C(=O)O)CC1
InChIInChI=1S/C6H6O4.C5H8O2/c7-5(8)3-1-2-4(3)6(9)10;1-4(2)5(6)7-3/h1-2H2,(H,7,8)(H,9,10);1H2,2-3H3
InChIKeyVJCVRIOANDLEMX-UHFFFAOYSA-N
XLogP0.98
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.98
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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Related Compounds

cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033

Frequently Asked Questions

What is the IUPAC name of cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate (CID 88665884) is cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.O=C(O)C1=C(C(=O)O)CC1.
What is the InChIKey of cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate?
The InChIKey is VJCVRIOANDLEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4.C5H8O2/c7-5(8)3-1-2-4(3)6(9)10;1-4(2)5(6)7-3/h1-2H2,(H,7,8)(H,9,10);1H2,2-3H3.
What are the key properties of cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate?
cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate has a molecular weight of 242.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutene-1,2-dicarboxylic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 88665884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).