ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate

C11H14O3 — CID 12865633

IUPACethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate
SMILESC#CC1(C)CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C11H14O3/c1-5-11(4)7-9(8(3)14-11)10(12)13-6-2/h1H,6-7H2,2-4H3
InChIKeyIIZOTLAIZSTIRB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.64
Rot. Bonds2

About ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate

ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate (PubChem CID 12865633) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate
PubChem CID12865633
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate
SMILESC#CC1(C)CC(C(=O)OCC)=C(C)O1
InChIInChI=1S/C11H14O3/c1-5-11(4)7-9(8(3)14-11)10(12)13-6-2/h1H,6-7H2,2-4H3
InChIKeyIIZOTLAIZSTIRB-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 66922689
ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate
CID 156612714
ethyl 2-aminocyclopropene-1-carboxylate
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tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
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diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 2-(5,5-dimethyl-2-oxooxolan-3-yl)cyclopentene-1-carboxylate
CID 100993845
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate
CID 102270210
4-O-ethyl 7-O,7-O'-dimethyl 1-(4-bromophenyl)-3,5a-dimethyl-6,8-dihydro-5H-cyclopenta[c]oxepine-4,7,7-tricarboxylate
CID 177453040
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
ethyl (5R)-4-amino-5-methyl-2,5-dihydrofuran-3-carboxylate
CID 86336109
ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate?
The IUPAC name of ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate (CID 12865633) is ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate.
What is the SMILES notation for ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate?
The canonical SMILES for ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate is C#CC1(C)CC(C(=O)OCC)=C(C)O1.
What is the InChIKey of ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate?
The InChIKey is IIZOTLAIZSTIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-5-11(4)7-9(8(3)14-11)10(12)13-6-2/h1H,6-7H2,2-4H3.
What are the key properties of ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate?
ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethynyl-2,5-dimethyl-3H-furan-4-carboxylate is sourced from PubChem (CID 12865633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).