prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate

C11H14O5 — CID 134599694

IUPACprop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1(CC)CC
InChIInChI=1S/C11H14O5/c1-4-7-14-9(12)8-11(5-2,6-3)16-10(13)15-8/h1,8H,5-7H2,2-3H3
InChIKeyBMMLSAYIHWPLGQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.26
Rot. Bonds4

About prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate

prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 134599694) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID134599694
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameprop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1(CC)CC
InChIInChI=1S/C11H14O5/c1-4-7-14-9(12)8-11(5-2,6-3)16-10(13)15-8/h1,8H,5-7H2,2-3H3
InChIKeyBMMLSAYIHWPLGQ-UHFFFAOYSA-N
XLogP1.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate (CID 134599694) is prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate is C#CCOC(=O)C1OC(=O)OC1(CC)CC.
What is the InChIKey of prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is BMMLSAYIHWPLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-7-14-9(12)8-11(5-2,6-3)16-10(13)15-8/h1,8H,5-7H2,2-3H3.
What are the key properties of prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate?
prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5,5-diethyl-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134599694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).