bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate

C40H78O5 — CID 88812441

IUPACbis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate
SMILESCC(CCC(COC(=O)CC(O)C(=O)OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C40H78O5/c1-28(22-37(5,6)7)17-19-32(30(3)24-39(11,12)13)26-44-35(42)21-34(41)36(43)45-27-33(31(4)25-40(14,15)16)20-18-29(2)23-38(8,9)10/h28-34,41H,17-27H2,1-16H3
InChIKeyONKLPOGLHLITSO-UHFFFAOYSA-N
MW639.06 g/mol
LogP10.91
Rot. Bonds19

About bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate

bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate (PubChem CID 88812441) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate
PubChem CID88812441
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Namebis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate
SMILESCC(CCC(COC(=O)CC(O)C(=O)OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C40H78O5/c1-28(22-37(5,6)7)17-19-32(30(3)24-39(11,12)13)26-44-35(42)21-34(41)36(43)45-27-33(31(4)25-40(14,15)16)20-18-29(2)23-38(8,9)10/h28-34,41H,17-27H2,1-16H3
InChIKeyONKLPOGLHLITSO-UHFFFAOYSA-N
XLogP10.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate?
The IUPAC name of bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate (CID 88812441) is bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate?
The canonical SMILES for bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate is CC(CCC(COC(=O)CC(O)C(=O)OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)C(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate?
The InChIKey is ONKLPOGLHLITSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O5/c1-28(22-37(5,6)7)17-19-32(30(3)24-39(11,12)13)26-44-35(42)21-34(41)36(43)45-27-33(31(4)25-40(14,15)16)20-18-29(2)23-38(8,9)10/h28-34,41H,17-27H2,1-16H3.
What are the key properties of bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate?
bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate has a molecular weight of 639.06 g/mol, XLogP of 10.91, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate is sourced from PubChem (CID 88812441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).