methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate

C13H20O3 — CID 101195454

IUPACmethyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate
SMILESC=CCC1=C(C(=O)OC)C(CCCC)OC1
InChIInChI=1S/C13H20O3/c1-4-6-8-11-12(13(14)15-3)10(7-5-2)9-16-11/h5,11H,2,4,6-9H2,1,3H3
InChIKeyLADODEJYFQJFFZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate

methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate (PubChem CID 101195454) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate
PubChem CID101195454
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate
SMILESC=CCC1=C(C(=O)OC)C(CCCC)OC1
InChIInChI=1S/C13H20O3/c1-4-6-8-11-12(13(14)15-3)10(7-5-2)9-16-11/h5,11H,2,4,6-9H2,1,3H3
InChIKeyLADODEJYFQJFFZ-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate?
The IUPAC name of methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate (CID 101195454) is methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate.
What is the SMILES notation for methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate?
The canonical SMILES for methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate is C=CCC1=C(C(=O)OC)C(CCCC)OC1.
What is the InChIKey of methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate?
The InChIKey is LADODEJYFQJFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-6-8-11-12(13(14)15-3)10(7-5-2)9-16-11/h5,11H,2,4,6-9H2,1,3H3.
What are the key properties of methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate?
methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-4-prop-2-enyl-2,5-dihydrofuran-3-carboxylate is sourced from PubChem (CID 101195454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).