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

C17H30O3 — CID 134928348

IUPACethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
SMILESCCCCCC[C@@]1(CCCC)C=C[C@@H](C(=O)OCC)O1
InChIInChI=1S/C17H30O3/c1-4-7-9-10-13-17(12-8-5-2)14-11-15(20-17)16(18)19-6-3/h11,14-15H,4-10,12-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyQKOVQRRUGRZEID-RDJZCZTQSA-N
MW282.42 g/mol
LogP4.40
Rot. Bonds10

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

ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate (PubChem CID 134928348) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
PubChem CID134928348
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
SMILESCCCCCC[C@@]1(CCCC)C=C[C@@H](C(=O)OCC)O1
InChIInChI=1S/C17H30O3/c1-4-7-9-10-13-17(12-8-5-2)14-11-15(20-17)16(18)19-6-3/h11,14-15H,4-10,12-13H2,1-3H3/t15-,17-/m0/s1
InChIKeyQKOVQRRUGRZEID-RDJZCZTQSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,5S)-5-butyl-5-tert-butyl-2H-furan-2-carboxylate
CID 11334290
3-Methyl-1,4-dioxacyclopentadec-6-en-2-one
CID 73115587
methyl (2R,6S)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10561107
methyl (2R,6R)-2-cyclohexyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10704365
methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 11148550
methyl (2R,3S,6S)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441275
methyl (2R,3S,6R)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441276
methyl (2R,3S,6S)-2-cyclohexyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441277
ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
CID 101083206
Methyl 5-n-heptyl-2,5-dihydrofuran-2-carboxylate
CID 129812272
Methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 134993209
(6E)-3-methyl-1,4-dioxacyclopentadec-6-en-2-one
CID 11817309

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate (CID 134928348) is ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate is CCCCCC[C@@]1(CCCC)C=C[C@@H](C(=O)OCC)O1.
What is the InChIKey of ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate?
The InChIKey is QKOVQRRUGRZEID-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-7-9-10-13-17(12-8-5-2)14-11-15(20-17)16(18)19-6-3/h11,14-15H,4-10,12-13H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate?
ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate has a molecular weight of 282.42 g/mol, XLogP of 4.40, 10 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-hexyl-2H-furan-2-carboxylate is sourced from PubChem (CID 134928348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).