methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate

C12H14O3 — CID 24946865

IUPACmethyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
SMILESC#CCCC1=C(C(=O)OC)CC(C=C)O1
InChIInChI=1S/C12H14O3/c1-4-6-7-11-10(12(13)14-3)8-9(5-2)15-11/h1,5,9H,2,6-8H2,3H3
InChIKeyXADBYRCLMASUJS-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.80
Rot. Bonds4

About methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate

methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 24946865) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
PubChem CID24946865
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
SMILESC#CCCC1=C(C(=O)OC)CC(C=C)O1
InChIInChI=1S/C12H14O3/c1-4-6-7-11-10(12(13)14-3)8-9(5-2)15-11/h1,5,9H,2,6-8H2,3H3
InChIKeyXADBYRCLMASUJS-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
3-Furancarboxylic acid, 5-ethenyl-4,5-dihydro-2-methyl-, methyl ester
CID 11829832
Ethyl 5-ethenyl-2-methyl-4,5-dihydrofuran-3-carboxylate
CID 12573427
3-Ethylidene-5-(prop-1-en-1-yl)oxolan-2-one
CID 53893902
ethyl (2Z)-2-ethylidene-5-methyl-3H-furan-4-carboxylate
CID 10856120
3-Ethylidene-5-(propen-1-yl)-tertahydrofuran-2-one
CID 12296580
Methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 102157244
methyl (3aR,6aR)-2-but-3-enyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
CID 102157245
Ethyl 5-cyano-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 134847029
methyl (3aR,7aR)-2-but-3-ynyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134855362
methyl 5-methyl-2-[(E)-3-oxobut-1-enyl]-2,3-dihydrofuran-4-carboxylate
CID 134861102
Ethyl 2-ethenyl-5-prop-2-enyl-2,3-dihydrofuran-4-carboxylate
CID 134861157

Frequently Asked Questions

What is the IUPAC name of methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate (CID 24946865) is methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate is C#CCCC1=C(C(=O)OC)CC(C=C)O1.
What is the InChIKey of methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is XADBYRCLMASUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-6-7-11-10(12(13)14-3)8-9(5-2)15-11/h1,5,9H,2,6-8H2,3H3.
What are the key properties of methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 24946865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).