ethyl 3-methylidenecyclobutane-1-carboxylate

C8H12O2 — CID 18706839

IUPACethyl 3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)C1
InChIInChI=1S/C8H12O2/c1-3-10-8(9)7-4-6(2)5-7/h7H,2-5H2,1H3
InChIKeyDUCWJRFQAGUNFE-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds2

About ethyl 3-methylidenecyclobutane-1-carboxylate

ethyl 3-methylidenecyclobutane-1-carboxylate (PubChem CID 18706839) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethyl 3-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methylidenecyclobutane-1-carboxylate
PubChem CID18706839
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethyl 3-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC(C(=O)OCC)C1
InChIInChI=1S/C8H12O2/c1-3-10-8(9)7-4-6(2)5-7/h7H,2-5H2,1H3
InChIKeyDUCWJRFQAGUNFE-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylidenecyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-methylidenecyclobutane-1-carboxylate (CID 18706839) is ethyl 3-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-methylidenecyclobutane-1-carboxylate is C=C1CC(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-methylidenecyclobutane-1-carboxylate?
The InChIKey is DUCWJRFQAGUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-10-8(9)7-4-6(2)5-7/h7H,2-5H2,1H3.
What are the key properties of ethyl 3-methylidenecyclobutane-1-carboxylate?
ethyl 3-methylidenecyclobutane-1-carboxylate has a molecular weight of 140.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 18706839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).