1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate

C13H25NO4 — CID 71325997

IUPAC1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(C)(C)C(C(=O)OC)N(CC)CC
InChIInChI=1S/C13H25NO4/c1-7-14(8-2)10(11(15)17-6)13(4,5)12(16)18-9-3/h10H,7-9H2,1-6H3
InChIKeyNCVNKQCYYLFIJC-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.46
Rot. Bonds7

About 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate

1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate (PubChem CID 71325997) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate
PubChem CID71325997
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate
SMILESCCOC(=O)C(C)(C)C(C(=O)OC)N(CC)CC
InChIInChI=1S/C13H25NO4/c1-7-14(8-2)10(11(15)17-6)13(4,5)12(16)18-9-3/h10H,7-9H2,1-6H3
InChIKeyNCVNKQCYYLFIJC-UHFFFAOYSA-N
XLogP1.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate (CID 71325997) is 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate is CCOC(=O)C(C)(C)C(C(=O)OC)N(CC)CC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate?
The InChIKey is NCVNKQCYYLFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-14(8-2)10(11(15)17-6)13(4,5)12(16)18-9-3/h10H,7-9H2,1-6H3.
What are the key properties of 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate?
1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate has a molecular weight of 259.35 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 3-(diethylamino)-2,2-dimethylbutanedioate is sourced from PubChem (CID 71325997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).