ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H22O5 — CID 122646769

IUPACethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2(C(OCC)OCC)C=CC1O2
InChIInChI=1S/C14H22O5/c1-4-16-12(15)10-9-14(8-7-11(10)19-14)13(17-5-2)18-6-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeySQEVLAGNZWVENK-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.66
Rot. Bonds7

About ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 122646769) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID122646769
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1CC2(C(OCC)OCC)C=CC1O2
InChIInChI=1S/C14H22O5/c1-4-16-12(15)10-9-14(8-7-11(10)19-14)13(17-5-2)18-6-3/h7-8,10-11,13H,4-6,9H2,1-3H3
InChIKeySQEVLAGNZWVENK-UHFFFAOYSA-N
XLogP1.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.66
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

(1,3-Dioxo-3,3a,7,7a-tetrahydro-4,7-epoxy-2-benzofuran-4(1h)-yl)methyl acetate
CID 235710
1-(Acetyloxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 44297318
[2-(1-Ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89331228
[(1S,7S,8R,11S)-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
CID 11127931
(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one
CID 11207903
(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
(3'aS,6'aS)-6'a-(methoxymethoxymethyl)-5,5-dimethylspiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
CID 9994840
2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10800924
Utkucunroycnmu-ofhvyeonsa-
CID 23259974
Pocfwduypiougs-uhfffaoysa-
CID 44631542

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 122646769) is ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1CC2(C(OCC)OCC)C=CC1O2.
What is the InChIKey of ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SQEVLAGNZWVENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-16-12(15)10-9-14(8-7-11(10)19-14)13(17-5-2)18-6-3/h7-8,10-11,13H,4-6,9H2,1-3H3.
What are the key properties of ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 122646769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).