dipropyl cyclobut-3-ene-1,2-dicarboxylate

C12H18O4 — CID 85321095

IUPACdipropyl cyclobut-3-ene-1,2-dicarboxylate
SMILESCCCOC(=O)C1C=CC1C(=O)OCCC
InChIInChI=1S/C12H18O4/c1-3-7-15-11(13)9-5-6-10(9)12(14)16-8-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyUPCCHQQOBVSMRD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds6

About dipropyl cyclobut-3-ene-1,2-dicarboxylate

dipropyl cyclobut-3-ene-1,2-dicarboxylate (PubChem CID 85321095) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dipropyl cyclobut-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropyl cyclobut-3-ene-1,2-dicarboxylate
PubChem CID85321095
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedipropyl cyclobut-3-ene-1,2-dicarboxylate
SMILESCCCOC(=O)C1C=CC1C(=O)OCCC
InChIInChI=1S/C12H18O4/c1-3-7-15-11(13)9-5-6-10(9)12(14)16-8-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyUPCCHQQOBVSMRD-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropyl cyclobut-3-ene-1,2-dicarboxylate 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 dipropyl cyclobut-3-ene-1,2-dicarboxylate?
The IUPAC name of dipropyl cyclobut-3-ene-1,2-dicarboxylate (CID 85321095) is dipropyl cyclobut-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dipropyl cyclobut-3-ene-1,2-dicarboxylate?
The canonical SMILES for dipropyl cyclobut-3-ene-1,2-dicarboxylate is CCCOC(=O)C1C=CC1C(=O)OCCC.
What is the InChIKey of dipropyl cyclobut-3-ene-1,2-dicarboxylate?
The InChIKey is UPCCHQQOBVSMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-7-15-11(13)9-5-6-10(9)12(14)16-8-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of dipropyl cyclobut-3-ene-1,2-dicarboxylate?
dipropyl cyclobut-3-ene-1,2-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl cyclobut-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 85321095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).