methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate

C15H24O3 — CID 11139626

IUPACmethyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate
SMILESCCCCC1(/C=C/C(=O)OC)C=C(C)C(C)(C)O1
InChIInChI=1S/C15H24O3/c1-6-7-9-15(10-8-13(16)17-5)11-12(2)14(3,4)18-15/h8,10-11H,6-7,9H2,1-5H3/b10-8+
InChIKeyCLIIXYIHUVZYID-CSKARUKUSA-N
MW252.35 g/mol
LogP3.40
Rot. Bonds5

About methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate

methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate (PubChem CID 11139626) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate
PubChem CID11139626
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate
SMILESCCCCC1(/C=C/C(=O)OC)C=C(C)C(C)(C)O1
InChIInChI=1S/C15H24O3/c1-6-7-9-15(10-8-13(16)17-5)11-12(2)14(3,4)18-15/h8,10-11H,6-7,9H2,1-5H3/b10-8+
InChIKeyCLIIXYIHUVZYID-CSKARUKUSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate (CID 11139626) is methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate is CCCCC1(/C=C/C(=O)OC)C=C(C)C(C)(C)O1.
What is the InChIKey of methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate?
The InChIKey is CLIIXYIHUVZYID-CSKARUKUSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-7-9-15(10-8-13(16)17-5)11-12(2)14(3,4)18-15/h8,10-11H,6-7,9H2,1-5H3/b10-8+.
What are the key properties of methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate?
methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-butyl-4,5,5-trimethylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 11139626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).