bis(2-ethylbutyl) butanedioate

C16H30O4 — CID 87567542

IUPACbis(2-ethylbutyl) butanedioate
SMILESCCC(CC)COC(=O)CCC(=O)OCC(CC)CC
InChIInChI=1S/C16H30O4/c1-5-13(6-2)11-19-15(17)9-10-16(18)20-12-14(7-3)8-4/h13-14H,5-12H2,1-4H3
InChIKeyYRSRSXVKWCRYHR-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds11

About bis(2-ethylbutyl) butanedioate

bis(2-ethylbutyl) butanedioate (PubChem CID 87567542) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is bis(2-ethylbutyl) butanedioate.

Molecular Properties

Compound Namebis(2-ethylbutyl) butanedioate
PubChem CID87567542
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namebis(2-ethylbutyl) butanedioate
SMILESCCC(CC)COC(=O)CCC(=O)OCC(CC)CC
InChIInChI=1S/C16H30O4/c1-5-13(6-2)11-19-15(17)9-10-16(18)20-12-14(7-3)8-4/h13-14H,5-12H2,1-4H3
InChIKeyYRSRSXVKWCRYHR-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
2-ethylbutyl 12-methyltridecanoate
CID 24821354
bis(2-ethylbutyl) (2S)-2-aminobutanedioate
CID 139467200
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
5-O-(2-ethylbutyl) 1-O-tridecyl pentanedioate
CID 91707824
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[2-ethyl-4-(heptanoyloxymethyl)hexyl] heptanoate
CID 141314514

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylbutyl) butanedioate?
The IUPAC name of bis(2-ethylbutyl) butanedioate (CID 87567542) is bis(2-ethylbutyl) butanedioate.
What is the SMILES notation for bis(2-ethylbutyl) butanedioate?
The canonical SMILES for bis(2-ethylbutyl) butanedioate is CCC(CC)COC(=O)CCC(=O)OCC(CC)CC.
What is the InChIKey of bis(2-ethylbutyl) butanedioate?
The InChIKey is YRSRSXVKWCRYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-13(6-2)11-19-15(17)9-10-16(18)20-12-14(7-3)8-4/h13-14H,5-12H2,1-4H3.
What are the key properties of bis(2-ethylbutyl) butanedioate?
bis(2-ethylbutyl) butanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutyl) butanedioate is sourced from PubChem (CID 87567542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).