bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate

C21H38O4 — CID 18450371

IUPACbis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate
SMILESCCCCC(CC(=O)OCC(C)C)(C(=O)OCC(C)C)C1CCCC1
InChIInChI=1S/C21H38O4/c1-6-7-12-21(18-10-8-9-11-18,20(23)25-15-17(4)5)13-19(22)24-14-16(2)3/h16-18H,6-15H2,1-5H3
InChIKeyIHUAENJLAKKJQW-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.14
Rot. Bonds11

About bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate

bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate (PubChem CID 18450371) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate
PubChem CID18450371
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate
SMILESCCCCC(CC(=O)OCC(C)C)(C(=O)OCC(C)C)C1CCCC1
InChIInChI=1S/C21H38O4/c1-6-7-12-21(18-10-8-9-11-18,20(23)25-15-17(4)5)13-19(22)24-14-16(2)3/h16-18H,6-15H2,1-5H3
InChIKeyIHUAENJLAKKJQW-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate?
The IUPAC name of bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate (CID 18450371) is bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate is CCCCC(CC(=O)OCC(C)C)(C(=O)OCC(C)C)C1CCCC1.
What is the InChIKey of bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate?
The InChIKey is IHUAENJLAKKJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-6-7-12-21(18-10-8-9-11-18,20(23)25-15-17(4)5)13-19(22)24-14-16(2)3/h16-18H,6-15H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate?
bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-butyl-2-cyclopentylbutanedioate is sourced from PubChem (CID 18450371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).