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

C24H46O4 — CID 22241845

IUPACbis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
SMILESCC(C)CCC(C(=O)OCC(C)(C)C)C(CCC(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H46O4/c1-17(2)11-13-19(21(25)27-15-23(5,6)7)20(14-12-18(3)4)22(26)28-16-24(8,9)10/h17-20H,11-16H2,1-10H3
InChIKeyYEXQXPUBFDSHBM-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.27
Rot. Bonds11

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

bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate (PubChem CID 22241845) 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(3-methylbutyl)butanedioate.

Molecular Properties

Compound Namebis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
PubChem CID22241845
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
SMILESCC(C)CCC(C(=O)OCC(C)(C)C)C(CCC(C)C)C(=O)OCC(C)(C)C
InChIInChI=1S/C24H46O4/c1-17(2)11-13-19(21(25)27-15-23(5,6)7)20(14-12-18(3)4)22(26)28-16-24(8,9)10/h17-20H,11-16H2,1-10H3
InChIKeyYEXQXPUBFDSHBM-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
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(3-methylbutyl)butanedioate?
The IUPAC name of bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate (CID 22241845) is bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate.
What is the SMILES notation for bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate?
The canonical SMILES for bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate is CC(C)CCC(C(=O)OCC(C)(C)C)C(CCC(C)C)C(=O)OCC(C)(C)C.
What is the InChIKey of bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate?
The InChIKey is YEXQXPUBFDSHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-17(2)11-13-19(21(25)27-15-23(5,6)7)20(14-12-18(3)4)22(26)28-16-24(8,9)10/h17-20H,11-16H2,1-10H3.
What are the key properties of bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate?
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate has a molecular weight of 398.63 g/mol, XLogP of 6.27, 11 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(3-methylbutyl)butanedioate is sourced from PubChem (CID 22241845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).