methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H28O5 — CID 134429226

IUPACmethyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(OCCCC)C12C=CC(O1)C(C(=O)OC)C2
InChIInChI=1S/C17H28O5/c1-4-6-10-20-16(21-11-7-5-2)17-9-8-14(22-17)13(12-17)15(18)19-3/h8-9,13-14,16H,4-7,10-12H2,1-3H3
InChIKeyUCDJIVHWOSYJND-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.83
Rot. Bonds10

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

methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134429226) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134429226
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(OCCCC)C12C=CC(O1)C(C(=O)OC)C2
InChIInChI=1S/C17H28O5/c1-4-6-10-20-16(21-11-7-5-2)17-9-8-14(22-17)13(12-17)15(18)19-3/h8-9,13-14,16H,4-7,10-12H2,1-3H3
InChIKeyUCDJIVHWOSYJND-UHFFFAOYSA-N
XLogP2.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(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
(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
2,2-dimethylpropanoyloxymethyl (1R,2R,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10800924
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
Tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22619015

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134429226) is methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(OCCCC)C12C=CC(O1)C(C(=O)OC)C2.
What is the InChIKey of methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is UCDJIVHWOSYJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-6-10-20-16(21-11-7-5-2)17-9-8-14(22-17)13(12-17)15(18)19-3/h8-9,13-14,16H,4-7,10-12H2,1-3H3.
What are the key properties of methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134429226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).