ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate

C10H14O3 — CID 139257233

IUPACethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate
SMILESC=C1CCC1(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H14O3/c1-4-13-9(12)10(8(3)11)6-5-7(10)2/h2,4-6H2,1,3H3
InChIKeyUGUGRZCXUNCCSG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds3

About ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate

ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate (PubChem CID 139257233) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate
PubChem CID139257233
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate
SMILESC=C1CCC1(C(C)=O)C(=O)OCC
InChIInChI=1S/C10H14O3/c1-4-13-9(12)10(8(3)11)6-5-7(10)2/h2,4-6H2,1,3H3
InChIKeyUGUGRZCXUNCCSG-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate (CID 139257233) is ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate is C=C1CCC1(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate?
The InChIKey is UGUGRZCXUNCCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-13-9(12)10(8(3)11)6-5-7(10)2/h2,4-6H2,1,3H3.
What are the key properties of ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate?
ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-2-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 139257233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).