prop-2-ynyl 2-(diethylamino)-2-oxoacetate

C9H13NO3 — CID 139567550

IUPACprop-2-ynyl 2-(diethylamino)-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C9H13NO3/c1-4-7-13-9(12)8(11)10(5-2)6-3/h1H,5-7H2,2-3H3
InChIKeyQAYYGGFJZZELBK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.03
Rot. Bonds3

About prop-2-ynyl 2-(diethylamino)-2-oxoacetate

prop-2-ynyl 2-(diethylamino)-2-oxoacetate (PubChem CID 139567550) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is prop-2-ynyl 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(diethylamino)-2-oxoacetate
PubChem CID139567550
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameprop-2-ynyl 2-(diethylamino)-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(CC)CC
InChIInChI=1S/C9H13NO3/c1-4-7-13-9(12)8(11)10(5-2)6-3/h1H,5-7H2,2-3H3
InChIKeyQAYYGGFJZZELBK-UHFFFAOYSA-N
XLogP0.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(diethylamino)-2-oxoacetate?
The IUPAC name of prop-2-ynyl 2-(diethylamino)-2-oxoacetate (CID 139567550) is prop-2-ynyl 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for prop-2-ynyl 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for prop-2-ynyl 2-(diethylamino)-2-oxoacetate is C#CCOC(=O)C(=O)N(CC)CC.
What is the InChIKey of prop-2-ynyl 2-(diethylamino)-2-oxoacetate?
The InChIKey is QAYYGGFJZZELBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-7-13-9(12)8(11)10(5-2)6-3/h1H,5-7H2,2-3H3.
What are the key properties of prop-2-ynyl 2-(diethylamino)-2-oxoacetate?
prop-2-ynyl 2-(diethylamino)-2-oxoacetate has a molecular weight of 183.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 139567550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).