2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C26H46O5 — CID 134429217

IUPAC2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(CC)COC(=O)C1CC2(C(OCC(CC)CC)OCC(CC)CC)C=CC1O2
InChIInChI=1S/C26H46O5/c1-7-19(8-2)16-28-24(27)22-15-26(14-13-23(22)31-26)25(29-17-20(9-3)10-4)30-18-21(11-5)12-6/h13-14,19-23,25H,7-12,15-18H2,1-6H3
InChIKeyULYKJPPWKULGEF-UHFFFAOYSA-N
MW438.65 g/mol
LogP5.91
Rot. Bonds16

About 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134429217) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134429217
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Name2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(CC)COC(=O)C1CC2(C(OCC(CC)CC)OCC(CC)CC)C=CC1O2
InChIInChI=1S/C26H46O5/c1-7-19(8-2)16-28-24(27)22-15-26(14-13-23(22)31-26)25(29-17-20(9-3)10-4)30-18-21(11-5)12-6/h13-14,19-23,25H,7-12,15-18H2,1-6H3
InChIKeyULYKJPPWKULGEF-UHFFFAOYSA-N
XLogP5.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
CID 53381683
ethyl (1S)-1-but-3-enoxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134840172
ethyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-1,10-dioxaspiro[4.5]dec-6-ene-4-carboxylate
CID 134840176
Utkucunroycnmu-ofhvyeonsa-
CID 23259974
Methyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22618990
Tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetate
CID 22618991
Tert-butyl 3-acetyloxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22619005
3-[1,3-Bis(2-methylprop-2-enoyloxy)propoxycarbonyl]-4-(2-methylprop-2-enoyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54355664
2-Ethoxypropan-2-yloxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161879
[Ethoxy(propan-2-yloxy)methyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68161882
Butoxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162094
[2-(1-Ethoxypropoxy)-2-oxoethyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162492

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134429217) is 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(CC)COC(=O)C1CC2(C(OCC(CC)CC)OCC(CC)CC)C=CC1O2.
What is the InChIKey of 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ULYKJPPWKULGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O5/c1-7-19(8-2)16-28-24(27)22-15-26(14-13-23(22)31-26)25(29-17-20(9-3)10-4)30-18-21(11-5)12-6/h13-14,19-23,25H,7-12,15-18H2,1-6H3.
What are the key properties of 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 438.65 g/mol, XLogP of 5.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 4-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134429217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).