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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Related Compounds

2-methylpropyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 21144157
2-methylpropyl cyclopropanecarboxylate
CID 549520
2-methylpropyl 2-ethoxy-1-(2-methylpropyl)cyclopentane-1-carboxylate
CID 141100873
diethyl 2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 15550872
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
bis(2-methylpropyl) 2,3,5,6-tetramethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232442
2-methylpropyl 4-propan-2-ylpiperidine-1-carboxylate
CID 21025591
2,3-di(propan-2-yl)-1-prop-2-enoyloxycyclopentane-1-carboxylic acid
CID 23547713
1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 115000233
bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 70926071
2-methylpropyl 3-ethylpiperidine-3-carboxylate
CID 63137680
2-methylpropyl 2-(aminomethyl)butanoate
CID 65220185

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).