prop-2-ynyl 2-ethoxyacetate

C7H10O3 — CID 14897387

IUPACprop-2-ynyl 2-ethoxyacetate
SMILESC#CCOC(=O)COCC
InChIInChI=1S/C7H10O3/c1-3-5-10-7(8)6-9-4-2/h1H,4-6H2,2H3
InChIKeyPDJYPOSEOZATCZ-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.20
Rot. Bonds4

About prop-2-ynyl 2-ethoxyacetate

prop-2-ynyl 2-ethoxyacetate (PubChem CID 14897387) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is prop-2-ynyl 2-ethoxyacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-ethoxyacetate
PubChem CID14897387
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameprop-2-ynyl 2-ethoxyacetate
SMILESC#CCOC(=O)COCC
InChIInChI=1S/C7H10O3/c1-3-5-10-7(8)6-9-4-2/h1H,4-6H2,2H3
InChIKeyPDJYPOSEOZATCZ-UHFFFAOYSA-N
XLogP0.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-ethoxyacetate?
The IUPAC name of prop-2-ynyl 2-ethoxyacetate (CID 14897387) is prop-2-ynyl 2-ethoxyacetate.
What is the SMILES notation for prop-2-ynyl 2-ethoxyacetate?
The canonical SMILES for prop-2-ynyl 2-ethoxyacetate is C#CCOC(=O)COCC.
What is the InChIKey of prop-2-ynyl 2-ethoxyacetate?
The InChIKey is PDJYPOSEOZATCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-5-10-7(8)6-9-4-2/h1H,4-6H2,2H3.
What are the key properties of prop-2-ynyl 2-ethoxyacetate?
prop-2-ynyl 2-ethoxyacetate has a molecular weight of 142.15 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-ethoxyacetate is sourced from PubChem (CID 14897387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).