1-ethoxycarbonylcyclobutane-1-carboxylate

C8H11O4- — CID 18317994

IUPAC1-ethoxycarbonylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])CCC1
InChIInChI=1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10)/p-1
InChIKeyXYHZRSFKDSWLHW-UHFFFAOYSA-M
MW171.17 g/mol
LogP-0.53
Rot. Bonds3

About 1-ethoxycarbonylcyclobutane-1-carboxylate

1-ethoxycarbonylcyclobutane-1-carboxylate (PubChem CID 18317994) has the molecular formula C8H11O4- and a molecular weight of 171.17 g/mol. Its IUPAC name is 1-ethoxycarbonylcyclobutane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonylcyclobutane-1-carboxylate
PubChem CID18317994
Molecular FormulaC8H11O4-
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name1-ethoxycarbonylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)[O-])CCC1
InChIInChI=1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10)/p-1
InChIKeyXYHZRSFKDSWLHW-UHFFFAOYSA-M
XLogP-0.53
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonylcyclobutane-1-carboxylate?
The IUPAC name of 1-ethoxycarbonylcyclobutane-1-carboxylate (CID 18317994) is 1-ethoxycarbonylcyclobutane-1-carboxylate.
What is the SMILES notation for 1-ethoxycarbonylcyclobutane-1-carboxylate?
The canonical SMILES for 1-ethoxycarbonylcyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)[O-])CCC1.
What is the InChIKey of 1-ethoxycarbonylcyclobutane-1-carboxylate?
The InChIKey is XYHZRSFKDSWLHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10)/p-1.
What are the key properties of 1-ethoxycarbonylcyclobutane-1-carboxylate?
1-ethoxycarbonylcyclobutane-1-carboxylate has a molecular weight of 171.17 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonylcyclobutane-1-carboxylate is sourced from PubChem (CID 18317994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).