bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate

C21H38O4 — CID 141320731

IUPACbis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate
SMILESCCCC1C(C(C)C)CCC1(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C21H38O4/c1-8-9-18-17(16(6)7)10-11-21(18,19(22)24-12-14(2)3)20(23)25-13-15(4)5/h14-18H,8-13H2,1-7H3
InChIKeyGWFTVKOFWHSBJH-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.85
Rot. Bonds9

About bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate

bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate (PubChem CID 141320731) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate
PubChem CID141320731
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate
SMILESCCCC1C(C(C)C)CCC1(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C21H38O4/c1-8-9-18-17(16(6)7)10-11-21(18,19(22)24-12-14(2)3)20(23)25-13-15(4)5/h14-18H,8-13H2,1-7H3
InChIKeyGWFTVKOFWHSBJH-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.85
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 bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate (CID 141320731) is bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate is CCCC1C(C(C)C)CCC1(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate?
The InChIKey is GWFTVKOFWHSBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-8-9-18-17(16(6)7)10-11-21(18,19(22)24-12-14(2)3)20(23)25-13-15(4)5/h14-18H,8-13H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate?
bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 3-propan-2-yl-2-propylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 141320731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).