4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate

C9H11NO5 — CID 11085137

IUPAC4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate
SMILESCOC(=O)C#CC(=O)OCC(=O)N(C)C
InChIInChI=1S/C9H11NO5/c1-10(2)7(11)6-15-9(13)5-4-8(12)14-3/h6H2,1-3H3
InChIKeyCJKJUNWJXGISEQ-UHFFFAOYSA-N
MW213.19 g/mol
LogP-1.21
Rot. Bonds2

About 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate

4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate (PubChem CID 11085137) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate.

Molecular Properties

Compound Name4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate
PubChem CID11085137
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate
SMILESCOC(=O)C#CC(=O)OCC(=O)N(C)C
InChIInChI=1S/C9H11NO5/c1-10(2)7(11)6-15-9(13)5-4-8(12)14-3/h6H2,1-3H3
InChIKeyCJKJUNWJXGISEQ-UHFFFAOYSA-N
XLogP-1.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate?
The IUPAC name of 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate (CID 11085137) is 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate.
What is the SMILES notation for 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate?
The canonical SMILES for 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate is COC(=O)C#CC(=O)OCC(=O)N(C)C.
What is the InChIKey of 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate?
The InChIKey is CJKJUNWJXGISEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-10(2)7(11)6-15-9(13)5-4-8(12)14-3/h6H2,1-3H3.
What are the key properties of 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate?
4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate has a molecular weight of 213.19 g/mol, XLogP of -1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(dimethylamino)-2-oxoethyl] 1-O-methyl but-2-ynedioate is sourced from PubChem (CID 11085137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).