prop-2-ynyl 2,4-dimethylfuran-3-carboxylate

C10H10O3 — CID 130610567

IUPACprop-2-ynyl 2,4-dimethylfuran-3-carboxylate
SMILESC#CCOC(=O)c1c(C)coc1C
InChIInChI=1S/C10H10O3/c1-4-5-12-10(11)9-7(2)6-13-8(9)3/h1,6H,5H2,2-3H3
InChIKeyLBEROQSGIOYDAR-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.69
Rot. Bonds2

About prop-2-ynyl 2,4-dimethylfuran-3-carboxylate

prop-2-ynyl 2,4-dimethylfuran-3-carboxylate (PubChem CID 130610567) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is prop-2-ynyl 2,4-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2,4-dimethylfuran-3-carboxylate
PubChem CID130610567
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Nameprop-2-ynyl 2,4-dimethylfuran-3-carboxylate
SMILESC#CCOC(=O)c1c(C)coc1C
InChIInChI=1S/C10H10O3/c1-4-5-12-10(11)9-7(2)6-13-8(9)3/h1,6H,5H2,2-3H3
InChIKeyLBEROQSGIOYDAR-UHFFFAOYSA-N
XLogP1.69
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.69
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 2,4-dimethylfuran-3-carboxylate?
The IUPAC name of prop-2-ynyl 2,4-dimethylfuran-3-carboxylate (CID 130610567) is prop-2-ynyl 2,4-dimethylfuran-3-carboxylate.
What is the SMILES notation for prop-2-ynyl 2,4-dimethylfuran-3-carboxylate?
The canonical SMILES for prop-2-ynyl 2,4-dimethylfuran-3-carboxylate is C#CCOC(=O)c1c(C)coc1C.
What is the InChIKey of prop-2-ynyl 2,4-dimethylfuran-3-carboxylate?
The InChIKey is LBEROQSGIOYDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-4-5-12-10(11)9-7(2)6-13-8(9)3/h1,6H,5H2,2-3H3.
What are the key properties of prop-2-ynyl 2,4-dimethylfuran-3-carboxylate?
prop-2-ynyl 2,4-dimethylfuran-3-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2,4-dimethylfuran-3-carboxylate is sourced from PubChem (CID 130610567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).