ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate

C15H26O3 — CID 11334290

IUPACethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate
SMILESCCCC[C@@]1(C(C)(C)C)C=C[C@@H](C(=O)OCC)O1
InChIInChI=1S/C15H26O3/c1-6-8-10-15(14(3,4)5)11-9-12(18-15)13(16)17-7-2/h9,11-12H,6-8,10H2,1-5H3/t12-,15-/m0/s1
InChIKeyKRWISHDBFDQSFA-WFASDCNBSA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds5

About ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate

ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate (PubChem CID 11334290) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate
PubChem CID11334290
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate
SMILESCCCC[C@@]1(C(C)(C)C)C=C[C@@H](C(=O)OCC)O1
InChIInChI=1S/C15H26O3/c1-6-8-10-15(14(3,4)5)11-9-12(18-15)13(16)17-7-2/h9,11-12H,6-8,10H2,1-5H3/t12-,15-/m0/s1
InChIKeyKRWISHDBFDQSFA-WFASDCNBSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
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

ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
CID 134928348
methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11148550
ethyl (2S,5S)-5-tert-butyl-5-methyl-2H-furan-2-carboxylate
CID 11148552
methyl (2R,3S,6S)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441275
ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
CID 101083206
methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
CID 58292419
2-Cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate
CID 123227819
(5-Acetyloxy-2,5-dimethyl-4-propan-2-ylcyclopent-2-en-1-yl) acetate
CID 123929438
(1-Methylcyclopentyl) 2-[5-(3,3-dimethylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 144703705
1-cyclohex-2-en-1-ylethyl 2-[(Z)-pent-2-enoxy]acetate;3,4,4-trimethylpent-1-ene
CID 145552562
[2-[1-(4,4-Dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] propanoate
CID 170316060
[2-[1-(3,3-Dimethylcyclopenten-1-yl)ethoxy]-2-methylpropyl] 2-oxopropanoate
CID 170316068

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate (CID 11334290) is ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate is CCCC[C@@]1(C(C)(C)C)C=C[C@@H](C(=O)OCC)O1.
What is the InChIKey of ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate?
The InChIKey is KRWISHDBFDQSFA-WFASDCNBSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-8-10-15(14(3,4)5)11-9-12(18-15)13(16)17-7-2/h9,11-12H,6-8,10H2,1-5H3/t12-,15-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate?
ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate is sourced from PubChem (CID 11334290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).