1-O-ethyl 4-O-(2-methylbutyl) butanedioate

C11H20O4 — CID 523525

IUPAC1-O-ethyl 4-O-(2-methylbutyl) butanedioate
SMILESCCOC(=O)CCC(=O)OCC(C)CC
InChIInChI=1S/C11H20O4/c1-4-9(3)8-15-11(13)7-6-10(12)14-5-2/h9H,4-8H2,1-3H3
InChIKeyODJKTHLKSYNUAD-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds7

About 1-O-ethyl 4-O-(2-methylbutyl) butanedioate

1-O-ethyl 4-O-(2-methylbutyl) butanedioate (PubChem CID 523525) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-methylbutyl) butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-methylbutyl) butanedioate
PubChem CID523525
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-O-ethyl 4-O-(2-methylbutyl) butanedioate
SMILESCCOC(=O)CCC(=O)OCC(C)CC
InChIInChI=1S/C11H20O4/c1-4-9(3)8-15-11(13)7-6-10(12)14-5-2/h9H,4-8H2,1-3H3
InChIKeyODJKTHLKSYNUAD-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
ethyl (3R)-3-methylpentanoate
CID 7567160
2-methylbutyl 5-chloro-5-oxopentanoate
CID 91714537
3-(2-methylbutoxy)-3-oxopropane-1-sulfinate
CID 91307633
bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758
diethyl propanedioate;3-methylpentane
CID 174912983
2-methylbutyl 4-oxo-4-phenylbutanoate
CID 162412375
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
diethyl 3-methylheptanedioate
CID 121008602
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-methylbutyl) butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-methylbutyl) butanedioate (CID 523525) is 1-O-ethyl 4-O-(2-methylbutyl) butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-methylbutyl) butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-methylbutyl) butanedioate is CCOC(=O)CCC(=O)OCC(C)CC.
What is the InChIKey of 1-O-ethyl 4-O-(2-methylbutyl) butanedioate?
The InChIKey is ODJKTHLKSYNUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-9(3)8-15-11(13)7-6-10(12)14-5-2/h9H,4-8H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-(2-methylbutyl) butanedioate?
1-O-ethyl 4-O-(2-methylbutyl) butanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-methylbutyl) butanedioate is sourced from PubChem (CID 523525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).