methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H28O5 — CID 134429213

IUPACmethyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(OCCCC)C12C=CC(CC1C(=O)OC)O2
InChIInChI=1S/C17H28O5/c1-4-6-10-20-16(21-11-7-5-2)17-9-8-13(22-17)12-14(17)15(18)19-3/h8-9,13-14,16H,4-7,10-12H2,1-3H3
InChIKeyYFIRFWIAFSMORG-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.83
Rot. Bonds10

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

methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 134429213) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID134429213
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(OCCCC)C12C=CC(CC1C(=O)OC)O2
InChIInChI=1S/C17H28O5/c1-4-6-10-20-16(21-11-7-5-2)17-9-8-13(22-17)12-14(17)15(18)19-3/h8-9,13-14,16H,4-7,10-12H2,1-3H3
InChIKeyYFIRFWIAFSMORG-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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Frequently Asked Questions

What is the IUPAC name of methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 134429213) is methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(OCCCC)C12C=CC(CC1C(=O)OC)O2.
What is the InChIKey of methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YFIRFWIAFSMORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-6-10-20-16(21-11-7-5-2)17-9-8-13(22-17)12-14(17)15(18)19-3/h8-9,13-14,16H,4-7,10-12H2,1-3H3.
What are the key properties of methyl 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl 1-(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 1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 134429213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).