bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate

C23H42O4 — CID 118088525

IUPACbis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate
SMILESCC(C)CCC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C1CCCC1
InChIInChI=1S/C23H42O4/c1-17(2)13-14-23(18-11-9-10-12-18,19(24)26-15-21(3,4)5)20(25)27-16-22(6,7)8/h17-18H,9-16H2,1-8H3
InChIKeyXAMAKWGIZTZXSB-UHFFFAOYSA-N
MW382.59 g/mol
LogP5.78
Rot. Bonds8

About bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate

bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate (PubChem CID 118088525) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate
PubChem CID118088525
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namebis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate
SMILESCC(C)CCC(C(=O)OCC(C)(C)C)(C(=O)OCC(C)(C)C)C1CCCC1
InChIInChI=1S/C23H42O4/c1-17(2)13-14-23(18-11-9-10-12-18,19(24)26-15-21(3,4)5)20(25)27-16-22(6,7)8/h17-18H,9-16H2,1-8H3
InChIKeyXAMAKWGIZTZXSB-UHFFFAOYSA-N
XLogP5.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.78
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-(2-methylpropyl)propanedioate
CID 118088481
dimethyl 2-cyclopentyl-2-(3-methylbutyl)propanedioate
CID 113360294
diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
bis(2,2-dimethylpropyl) 2-(3-methylbutyl)-2-propan-2-ylpropanedioate
CID 23073673
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
CID 118088527
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712
2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
[2-(2-cyclohexylbutan-2-yloxy)-2-hydroxyethyl] 2,5-dimethyl-2-propan-2-ylhexanoate
CID 163668220
2-(2-cyclopentyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869599
2-cyclopentyloxy-2,5-dimethylhexanoic acid
CID 114988575
2-(2-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)-4-methylpent-2-enoic acid
CID 70869575

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate (CID 118088525) is bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate is CC(C)CCC(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-(3-methylbutyl)propanedioate?
The InChIKey is XAMAKWGIZTZXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-17(2)13-14-23(18-11-9-10-12-18,19(24)26-15-21(3,4)5)20(25)27-16-22(6,7)8/h17-18H,9-16H2,1-8H3.
What are the key properties of bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate?
bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(3-methylbutyl)propanedioate has a molecular weight of 382.59 g/mol, XLogP of 5.78, 8 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-(3-methylbutyl)propanedioate is sourced from PubChem (CID 118088525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).