dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate

C14H24O6 — CID 4913359

IUPACdipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
SMILESCOC1(OC)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1
InChIInChI=1S/C14H24O6/c1-9(2)19-11(15)13(12(16)20-10(3)4)7-14(8-13,17-5)18-6/h9-10H,7-8H2,1-6H3
InChIKeySZJMXTBKYMLPTJ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.66
Rot. Bonds6

About dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate

dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate (PubChem CID 4913359) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
PubChem CID4913359
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namedipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
SMILESCOC1(OC)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1
InChIInChI=1S/C14H24O6/c1-9(2)19-11(15)13(12(16)20-10(3)4)7-14(8-13,17-5)18-6/h9-10H,7-8H2,1-6H3
InChIKeySZJMXTBKYMLPTJ-UHFFFAOYSA-N
XLogP1.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-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 dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate (CID 4913359) is dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate is COC1(OC)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1.
What is the InChIKey of dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
The InChIKey is SZJMXTBKYMLPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-9(2)19-11(15)13(12(16)20-10(3)4)7-14(8-13,17-5)18-6/h9-10H,7-8H2,1-6H3.
What are the key properties of dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3,3-dimethoxycyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 4913359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).