methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid

C11H16O4 — CID 87486195

IUPACmethyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid
SMILESC/C=C/C(=O)OC.CC1=C(C(=O)O)CC1
InChIInChI=1S/C6H8O2.C5H8O2/c1-4-2-3-5(4)6(7)8;1-3-4-5(6)7-2/h2-3H2,1H3,(H,7,8);3-4H,1-2H3/b;4-3+
InChIKeyYWTXRWPUUWPDGD-SCBDLNNBSA-N
MW212.25 g/mol
LogP1.92
Rot. Bonds2

About methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid

methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid (PubChem CID 87486195) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid.

Molecular Properties

Compound Namemethyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid
PubChem CID87486195
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namemethyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid
SMILESC/C=C/C(=O)OC.CC1=C(C(=O)O)CC1
InChIInChI=1S/C6H8O2.C5H8O2/c1-4-2-3-5(4)6(7)8;1-3-4-5(6)7-2/h2-3H2,1H3,(H,7,8);3-4H,1-2H3/b;4-3+
InChIKeyYWTXRWPUUWPDGD-SCBDLNNBSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid?
The IUPAC name of methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid (CID 87486195) is methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid.
What is the SMILES notation for methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid?
The canonical SMILES for methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid is C/C=C/C(=O)OC.CC1=C(C(=O)O)CC1.
What is the InChIKey of methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid?
The InChIKey is YWTXRWPUUWPDGD-SCBDLNNBSA-N. The full InChI is InChI=1S/C6H8O2.C5H8O2/c1-4-2-3-5(4)6(7)8;1-3-4-5(6)7-2/h2-3H2,1H3,(H,7,8);3-4H,1-2H3/b;4-3+.
What are the key properties of methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid?
methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-but-2-enoate;2-methylcyclobutene-1-carboxylic acid is sourced from PubChem (CID 87486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).