bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate

C22H40O4 — CID 118088481

IUPACbis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate
SMILESCC(C)CC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C1CCCC1
InChIInChI=1S/C22H40O4/c1-16(2)13-22(17-11-9-10-12-17,18(23)25-14-20(3,4)5)19(24)26-15-21(6,7)8/h16-17H,9-15H2,1-8H3
InChIKeyFADGXYQFIIKJHQ-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.39
Rot. Bonds7

About bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate

bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate (PubChem CID 118088481) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate
PubChem CID118088481
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namebis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate
SMILESCC(C)CC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C1CCCC1
InChIInChI=1S/C22H40O4/c1-16(2)13-22(17-11-9-10-12-17,18(23)25-14-20(3,4)5)19(24)26-15-21(6,7)8/h16-17H,9-15H2,1-8H3
InChIKeyFADGXYQFIIKJHQ-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.39
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

bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate
CID 118088525
diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
CID 118088527
dimethyl 2-cyclopentyl-2-(3-methylbutyl)propanedioate
CID 113360294
2-ethoxycarbonyl-4-methyl-2-(oxan-4-yl)pentanoic acid
CID 103973928
diethyl 2-cyclohexyl-3-methyl-2-(2-methylpropyl)butanedioate
CID 174616353
2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712
dimethyl 2-cyclopentyl-2-(2-methylpentyl)propanedioate
CID 103973134
2-(2-cyclopentyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869599
2,2-dimethylpropyl 2-[(2S)-1-cyclohexyl-1-oxopropan-2-yl]iminoacetate
CID 173255507
2-cyclopentyl-4-methoxy-2-methoxycarbonylpentanoic acid
CID 113383105

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate (CID 118088481) is bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate is CC(C)CC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C1CCCC1.
What is the InChIKey of bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate?
The InChIKey is FADGXYQFIIKJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-16(2)13-22(17-11-9-10-12-17,18(23)25-14-20(3,4)5)19(24)26-15-21(6,7)8/h16-17H,9-15H2,1-8H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate?
bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate is sourced from PubChem (CID 118088481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).