4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate

C11H20O4 — CID 59121663

IUPAC4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCCC(C)(C)C
InChIInChI=1S/C11H20O4/c1-11(2,3)7-8-15-10(13)6-5-9(12)14-4/h5-8H2,1-4H3
InChIKeyWFWQLMIOFJQDKY-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds5

About 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate

4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate (PubChem CID 59121663) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
PubChem CID59121663
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCCC(C)(C)C
InChIInChI=1S/C11H20O4/c1-11(2,3)7-8-15-10(13)6-5-9(12)14-4/h5-8H2,1-4H3
InChIKeyWFWQLMIOFJQDKY-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279
3,3-dimethylbutyl 3-(tert-butylamino)propanoate
CID 66224635
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
3-(3,3-dimethylbutoxy)-3-oxopropane-1-sulfinic acid
CID 91015987
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 6,6-dimethylheptanoate
CID 20777196
4-O-[2-[2-(2-aminopropan-2-yl)-2,4,4-trimethylpentanoyl]oxyethyl] 1-O-methyl butanedioate
CID 163816956
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
3,3-dimethylbutyl 2-(2-methylpropylamino)acetate
CID 66226218
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
3,3-dimethylbutyl 3-anilinopropanoate
CID 66225531

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate (CID 59121663) is 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate is COC(=O)CCC(=O)OCCC(C)(C)C.
What is the InChIKey of 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate?
The InChIKey is WFWQLMIOFJQDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-11(2,3)7-8-15-10(13)6-5-9(12)14-4/h5-8H2,1-4H3.
What are the key properties of 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate?
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate is sourced from PubChem (CID 59121663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).