bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate

C24H46O4 — CID 22241877

IUPACbis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
SMILESCC(C)(C)COC(=O)C(CC(C)(C)C)C(CC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H46O4/c1-21(2,3)13-17(19(25)27-15-23(7,8)9)18(14-22(4,5)6)20(26)28-16-24(10,11)12/h17-18H,13-16H2,1-12H3
InChIKeyADZFLDKHGVEWSL-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.27
Rot. Bonds7

About bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate

bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate (PubChem CID 22241877) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
PubChem CID22241877
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
SMILESCC(C)(C)COC(=O)C(CC(C)(C)C)C(CC(C)(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H46O4/c1-21(2,3)13-17(19(25)27-15-23(7,8)9)18(14-22(4,5)6)20(26)28-16-24(10,11)12/h17-18H,13-16H2,1-12H3
InChIKeyADZFLDKHGVEWSL-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate (CID 22241877) is bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate is CC(C)(C)COC(=O)C(CC(C)(C)C)C(CC(C)(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate?
The InChIKey is ADZFLDKHGVEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-21(2,3)13-17(19(25)27-15-23(7,8)9)18(14-22(4,5)6)20(26)28-16-24(10,11)12/h17-18H,13-16H2,1-12H3.
What are the key properties of bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate?
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.27, 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) 2,3-bis(2,2-dimethylpropyl)butanedioate is sourced from PubChem (CID 22241877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).