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

C12H16O3 — CID 102157244

IUPACmethyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
SMILESC=CCCC1=C(C(=O)OC)CC(C=C)O1
InChIInChI=1S/C12H16O3/c1-4-6-7-11-10(12(13)14-3)8-9(5-2)15-11/h4-5,9H,1-2,6-8H2,3H3
InChIKeyPJFBVFQHHRLXSK-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.35
Rot. Bonds5

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

methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate (PubChem CID 102157244) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
PubChem CID102157244
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
SMILESC=CCCC1=C(C(=O)OC)CC(C=C)O1
InChIInChI=1S/C12H16O3/c1-4-6-7-11-10(12(13)14-3)8-9(5-2)15-11/h4-5,9H,1-2,6-8H2,3H3
InChIKeyPJFBVFQHHRLXSK-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tuberatolide A
CID 50993673
T39Butenolide
CID 76322782
Harzianolide
CID 15719532
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
3-Furancarboxylic acid, 5-ethyl-4,5-dihydro-2-methyl-, ethyl ester
CID 113476
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Berkedienolactone
CID 57379199

Frequently Asked Questions

What is the IUPAC name of methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate (CID 102157244) is methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for methyl 5-but-3-enyl-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-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
The InChIKey is PJFBVFQHHRLXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-6-7-11-10(12(13)14-3)8-9(5-2)15-11/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate?
methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-but-3-enyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 102157244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).