2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C28H50O5 — CID 134429223

IUPAC2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC2C=CC1(C(OCC(CC)CC)OCC(CC)CC)O2
InChIInChI=1S/C28H50O5/c1-7-13-14-23(12-6)20-30-26(29)25-17-24-15-16-28(25,33-24)27(31-18-21(8-2)9-3)32-19-22(10-4)11-5/h15-16,21-25,27H,7-14,17-20H2,1-6H3
InChIKeyRNIAXBUAGHKSIV-UHFFFAOYSA-N
MW466.70 g/mol
LogP6.69
Rot. Bonds18

About 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134429223) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134429223
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCC(CC)COC(=O)C1CC2C=CC1(C(OCC(CC)CC)OCC(CC)CC)O2
InChIInChI=1S/C28H50O5/c1-7-13-14-23(12-6)20-30-26(29)25-17-24-15-16-28(25,33-24)27(31-18-21(8-2)9-3)32-19-22(10-4)11-5/h15-16,21-25,27H,7-14,17-20H2,1-6H3
InChIKeyRNIAXBUAGHKSIV-UHFFFAOYSA-N
XLogP6.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 56.69
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
methyl (1R,2S,5R,6R)-6-(1,3-dioxolan-2-yl)-2-ethoxy-5-(2-iodoethyl)cyclohex-3-ene-1-carboxylate
CID 134865540
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
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
1-Ethoxypropoxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162875
(2-Methylpropan-2-yl)oxymethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68163311
1-Ethoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69021111
1-Butoxyethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69023958

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134429223) is 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCC(CC)COC(=O)C1CC2C=CC1(C(OCC(CC)CC)OCC(CC)CC)O2.
What is the InChIKey of 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RNIAXBUAGHKSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O5/c1-7-13-14-23(12-6)20-30-26(29)25-17-24-15-16-28(25,33-24)27(31-18-21(8-2)9-3)32-19-22(10-4)11-5/h15-16,21-25,27H,7-14,17-20H2,1-6H3.
What are the key properties of 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 466.70 g/mol, XLogP of 6.69, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134429223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).