4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate

C11H20O4 — CID 59124916

IUPAC4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(CC)C(C)(C)C(=O)OC
InChIInChI=1S/C11H20O4/c1-6-8(9(12)15-7-2)11(3,4)10(13)14-5/h8H,6-7H2,1-5H3
InChIKeyKCKSSKJGNLYCNN-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds5

About 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate

4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate (PubChem CID 59124916) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
PubChem CID59124916
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(CC)C(C)(C)C(=O)OC
InChIInChI=1S/C11H20O4/c1-6-8(9(12)15-7-2)11(3,4)10(13)14-5/h8H,6-7H2,1-5H3
InChIKeyKCKSSKJGNLYCNN-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2,2-dimethylhexanoate
CID 115014178
dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
methyl 2-ethyl-3,3-dimethylpentanoate
CID 13113712
methyl 3-(hydroxyamino)-2,2-dimethylhexanoate
CID 102082045
methyl 2,2,3-trimethylheptanoate
CID 87200659
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-(dimethylamino)-2,2-dimethylhexanoate
CID 116910329
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
diethyl 2-cyano-3-ethyl-2-propan-2-ylbutanedioate
CID 87203866
methyl 2,2,3-trimethylhexadecanoate
CID 87793421

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate (CID 59124916) is 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate is CCOC(=O)C(CC)C(C)(C)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate?
The InChIKey is KCKSSKJGNLYCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-6-8(9(12)15-7-2)11(3,4)10(13)14-5/h8H,6-7H2,1-5H3.
What are the key properties of 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate?
4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 3-ethyl-2,2-dimethylbutanedioate is sourced from PubChem (CID 59124916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).