bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate

C21H38O4 — CID 141320733

IUPACbis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate
SMILESCCCC1CCC(C(=O)OCC(C)C)(C(=O)OCC(C)C)C1CCC
InChIInChI=1S/C21H38O4/c1-7-9-17-11-12-21(18(17)10-8-2,19(22)24-13-15(3)4)20(23)25-14-16(5)6/h15-18H,7-14H2,1-6H3
InChIKeyCRQVMFJXIRFBBL-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.00
Rot. Bonds10

About bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate

bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate (PubChem CID 141320733) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate
PubChem CID141320733
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate
SMILESCCCC1CCC(C(=O)OCC(C)C)(C(=O)OCC(C)C)C1CCC
InChIInChI=1S/C21H38O4/c1-7-9-17-11-12-21(18(17)10-8-2,19(22)24-13-15(3)4)20(23)25-14-16(5)6/h15-18H,7-14H2,1-6H3
InChIKeyCRQVMFJXIRFBBL-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-methylpropyl) 2,3-dipropylcyclopentane-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 bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate (CID 141320733) is bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate is CCCC1CCC(C(=O)OCC(C)C)(C(=O)OCC(C)C)C1CCC.
What is the InChIKey of bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate?
The InChIKey is CRQVMFJXIRFBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-7-9-17-11-12-21(18(17)10-8-2,19(22)24-13-15(3)4)20(23)25-14-16(5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate?
bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,3-dipropylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 141320733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).