ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate

C18H32O3 — CID 101083206

IUPACethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
SMILESCCCCCC[C@@]1(C(C)(C)C)C=C[C@@](C)(C(=O)OCC)O1
InChIInChI=1S/C18H32O3/c1-7-9-10-11-12-18(16(3,4)5)14-13-17(6,21-18)15(19)20-8-2/h13-14H,7-12H2,1-6H3/t17-,18-/m0/s1
InChIKeyHCYWMEDQBGSZSC-ROUUACIJSA-N
MW296.45 g/mol
LogP4.65
Rot. Bonds7

About ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate

ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate (PubChem CID 101083206) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
PubChem CID101083206
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate
SMILESCCCCCC[C@@]1(C(C)(C)C)C=C[C@@](C)(C(=O)OCC)O1
InChIInChI=1S/C18H32O3/c1-7-9-10-11-12-18(16(3,4)5)14-13-17(6,21-18)15(19)20-8-2/h13-14H,7-12H2,1-6H3/t17-,18-/m0/s1
InChIKeyHCYWMEDQBGSZSC-ROUUACIJSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.65
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
ethyl (2S,5S)-5-butyl-5-hexyl-2H-furan-2-carboxylate
CID 134928348
2-Cyclopentylpropan-2-yl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohepta-2,6-dien-1-yl]oxyacetate
CID 123227819
2-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111
(1-Methylcyclopentyl) 2-[5-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
CID 123732171
2-Cyclohexylpropan-2-yl 2-[5-(2,2,5,5-tetramethylhexan-3-yl)cyclohept-2-en-1-yl]oxyacetate
CID 123904810
(1-Ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohex-2-en-1-yl]oxyacetate
CID 124013317
(1-Ethylcyclohexyl) 2-[4-(2,2,5,5-tetramethylhexan-3-yl)cyclohex-2-en-1-yl]oxyacetate
CID 124020031
1-Cyclohex-2-en-1-ylethyl 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohex-2-en-1-yl]oxyacetate
CID 124024111
(1-Methylcyclopentyl) 2-[5-(6-ethyl-2,2,6-trimethyloctan-3-yl)cyclohex-2-en-1-yl]oxyacetate
CID 144740749
1-cyclohex-2-en-1-ylethyl 2-[(Z)-pent-2-enoxy]acetate;3,4,4-trimethylpent-1-ene
CID 145552562
ethyl (Z)-2-pentyl-2-prop-2-enoxydec-4-enoate
CID 175301569

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate (CID 101083206) is ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate is CCCCCC[C@@]1(C(C)(C)C)C=C[C@@](C)(C(=O)OCC)O1.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate?
The InChIKey is HCYWMEDQBGSZSC-ROUUACIJSA-N. The full InChI is InChI=1S/C18H32O3/c1-7-9-10-11-12-18(16(3,4)5)14-13-17(6,21-18)15(19)20-8-2/h13-14H,7-12H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate?
ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-tert-butyl-5-hexyl-2-methylfuran-2-carboxylate is sourced from PubChem (CID 101083206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).