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

C21H38O4 — CID 141320718

IUPACbis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCC(C)COC(=O)C1(C(=O)OCC(C)C)CCC(C(C)C)C1C(C)C
InChIInChI=1S/C21H38O4/c1-13(2)11-24-19(22)21(20(23)25-12-14(3)4)10-9-17(15(5)6)18(21)16(7)8/h13-18H,9-12H2,1-8H3
InChIKeyWNZTZQFQMDQEDU-UHFFFAOYSA-N
MW354.53 g/mol
LogP4.71
Rot. Bonds8

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

bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 141320718) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate
PubChem CID141320718
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCC(C)COC(=O)C1(C(=O)OCC(C)C)CCC(C(C)C)C1C(C)C
InChIInChI=1S/C21H38O4/c1-13(2)11-24-19(22)21(20(23)25-12-14(3)4)10-9-17(15(5)6)18(21)16(7)8/h13-18H,9-12H2,1-8H3
InChIKeyWNZTZQFQMDQEDU-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.71
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) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate (CID 141320718) is bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate is CC(C)COC(=O)C1(C(=O)OCC(C)C)CCC(C(C)C)C1C(C)C.
What is the InChIKey of bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is WNZTZQFQMDQEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-13(2)11-24-19(22)21(20(23)25-12-14(3)4)10-9-17(15(5)6)18(21)16(7)8/h13-18H,9-12H2,1-8H3.
What are the key properties of bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
bis(2-methylpropyl) 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 4.71, 8 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-di(propan-2-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 141320718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).