methyl 4,4-diethoxycyclobutene-1-carboxylate

C10H16O4 — CID 15000725

IUPACmethyl 4,4-diethoxycyclobutene-1-carboxylate
SMILESCCOC1(OCC)CC=C1C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-13-10(14-5-2)7-6-8(10)9(11)12-3/h6H,4-5,7H2,1-3H3
InChIKeyHAFDSUAODJKUIS-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.26
Rot. Bonds5

About methyl 4,4-diethoxycyclobutene-1-carboxylate

methyl 4,4-diethoxycyclobutene-1-carboxylate (PubChem CID 15000725) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 4,4-diethoxycyclobutene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-diethoxycyclobutene-1-carboxylate
PubChem CID15000725
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 4,4-diethoxycyclobutene-1-carboxylate
SMILESCCOC1(OCC)CC=C1C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-13-10(14-5-2)7-6-8(10)9(11)12-3/h6H,4-5,7H2,1-3H3
InChIKeyHAFDSUAODJKUIS-UHFFFAOYSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4,4-diethoxycyclobutene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-diethoxycyclobutene-1-carboxylate?
The IUPAC name of methyl 4,4-diethoxycyclobutene-1-carboxylate (CID 15000725) is methyl 4,4-diethoxycyclobutene-1-carboxylate.
What is the SMILES notation for methyl 4,4-diethoxycyclobutene-1-carboxylate?
The canonical SMILES for methyl 4,4-diethoxycyclobutene-1-carboxylate is CCOC1(OCC)CC=C1C(=O)OC.
What is the InChIKey of methyl 4,4-diethoxycyclobutene-1-carboxylate?
The InChIKey is HAFDSUAODJKUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-13-10(14-5-2)7-6-8(10)9(11)12-3/h6H,4-5,7H2,1-3H3.
What are the key properties of methyl 4,4-diethoxycyclobutene-1-carboxylate?
methyl 4,4-diethoxycyclobutene-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-diethoxycyclobutene-1-carboxylate is sourced from PubChem (CID 15000725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).