Bis(2-ethylhexyl) malate

C20H38O5 — CID 92070

IUPACbis(2-ethylhexyl) 2-hydroxybutanedioate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)O
InChIInChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3
InChIKeyZDVFAKWEMOAQQR-UHFFFAOYSA-N
MW358.50 g/mol
LogP5.60
Rot. Bonds17

About Bis(2-ethylhexyl) malate

Bis(2-ethylhexyl) malate (PubChem CID 92070) has the molecular formula C20H38O5 and a molecular weight of 358.50 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-hydroxybutanedioate.

Molecular Properties

Compound NameBis(2-ethylhexyl) malate
PubChem CID92070
Molecular FormulaC20H38O5
Molecular Weight358.50 g/mol
Exact Mass358.27
IUPAC Namebis(2-ethylhexyl) 2-hydroxybutanedioate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)O
InChIInChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3
InChIKeyZDVFAKWEMOAQQR-UHFFFAOYSA-N
XLogP5.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity356

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Triethylhexyl Citrate
CID 95243
Diisostearyl Malate
CID 80276
Dibutyloctyl Malate
CID 23501951
Dioctyldodecyl Malate
CID 71381020
Dimyristyl tartrate
CID 44151365
Dioctadecyl malate
CID 3023603
Dioctyl 2-hydroxybutanedioate
CID 9820174
1,4-Bis(16-methylheptadecyl) 2,3-dihydroxy-(2R,3R)butanedioate
CID 98118383
dioctadecyl (2R,3R)-2,3-dihydroxybutanedioate
CID 87387
1,4-Bis[5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl] 2-hydroxybutanedioate
CID 88812441
4-[(5-Butyldodecan-5-YL)oxy]-3-hydroxy-4-oxobutanoate
CID 23501950
Bis(2-ethylhexyl) (R(R*,R*))-tartrate
CID 114495

Frequently Asked Questions

What is the IUPAC name of Bis(2-ethylhexyl) malate?
The IUPAC name of Bis(2-ethylhexyl) malate (CID 92070) is bis(2-ethylhexyl) 2-hydroxybutanedioate.
What is the SMILES notation for Bis(2-ethylhexyl) malate?
The canonical SMILES for Bis(2-ethylhexyl) malate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)O.
What is the InChIKey of Bis(2-ethylhexyl) malate?
The InChIKey is ZDVFAKWEMOAQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-5-9-11-16(7-3)14-24-19(22)13-18(21)20(23)25-15-17(8-4)12-10-6-2/h16-18,21H,5-15H2,1-4H3.
What are the key properties of Bis(2-ethylhexyl) malate?
Bis(2-ethylhexyl) malate has a molecular weight of 358.50 g/mol, XLogP of 5.60, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(2-ethylhexyl) malate is sourced from PubChem (CID 92070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).