bis(2-methylpropyl) 2,2,3-trimethylbutanedioate

C15H28O4 — CID 22639843

IUPACbis(2-methylpropyl) 2,2,3-trimethylbutanedioate
SMILESCC(C)COC(=O)C(C)C(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-10(2)8-18-13(16)12(5)15(6,7)14(17)19-9-11(3)4/h10-12H,8-9H2,1-7H3
InChIKeyRREHKLQGUDYKJV-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.05
Rot. Bonds7

About bis(2-methylpropyl) 2,2,3-trimethylbutanedioate

bis(2-methylpropyl) 2,2,3-trimethylbutanedioate (PubChem CID 22639843) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is bis(2-methylpropyl) 2,2,3-trimethylbutanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2,2,3-trimethylbutanedioate
PubChem CID22639843
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namebis(2-methylpropyl) 2,2,3-trimethylbutanedioate
SMILESCC(C)COC(=O)C(C)C(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C15H28O4/c1-10(2)8-18-13(16)12(5)15(6,7)14(17)19-9-11(3)4/h10-12H,8-9H2,1-7H3
InChIKeyRREHKLQGUDYKJV-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2,2,3-trimethylbutanedioate?
The IUPAC name of bis(2-methylpropyl) 2,2,3-trimethylbutanedioate (CID 22639843) is bis(2-methylpropyl) 2,2,3-trimethylbutanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2,2,3-trimethylbutanedioate?
The canonical SMILES for bis(2-methylpropyl) 2,2,3-trimethylbutanedioate is CC(C)COC(=O)C(C)C(C)(C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2,2,3-trimethylbutanedioate?
The InChIKey is RREHKLQGUDYKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-10(2)8-18-13(16)12(5)15(6,7)14(17)19-9-11(3)4/h10-12H,8-9H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 2,2,3-trimethylbutanedioate?
bis(2-methylpropyl) 2,2,3-trimethylbutanedioate has a molecular weight of 272.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2,2,3-trimethylbutanedioate is sourced from PubChem (CID 22639843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).