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

C9H10O5 — CID 134599673

IUPACprop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1(C)C
InChIInChI=1S/C9H10O5/c1-4-5-12-7(10)6-9(2,3)14-8(11)13-6/h1,6H,5H2,2-3H3
InChIKeyUVTCCUVHHVLLNV-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.48
Rot. Bonds2

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

prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 134599673) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID134599673
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameprop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate
SMILESC#CCOC(=O)C1OC(=O)OC1(C)C
InChIInChI=1S/C9H10O5/c1-4-5-12-7(10)6-9(2,3)14-8(11)13-6/h1,6H,5H2,2-3H3
InChIKeyUVTCCUVHHVLLNV-UHFFFAOYSA-N
XLogP0.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.48
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-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate (CID 134599673) is prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate is C#CCOC(=O)C1OC(=O)OC1(C)C.
What is the InChIKey of prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is UVTCCUVHHVLLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-4-5-12-7(10)6-9(2,3)14-8(11)13-6/h1,6H,5H2,2-3H3.
What are the key properties of prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate?
prop-2-ynyl 5,5-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 198.17 g/mol, XLogP of 0.48, 2 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-dimethyl-2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134599673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).