1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

C17H28O4 — CID 134429220

IUPAC1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCCCCOC(OCCCC)C12C=CC(CC1C(C)=O)O2
InChIInChI=1S/C17H28O4/c1-4-6-10-19-16(20-11-7-5-2)17-9-8-14(21-17)12-15(17)13(3)18/h8-9,14-16H,4-7,10-12H2,1-3H3
InChIKeyAJHHNASZWMFUJD-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.25
Rot. Bonds10

About 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (PubChem CID 134429220) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
PubChem CID134429220
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCCCCOC(OCCCC)C12C=CC(CC1C(C)=O)O2
InChIInChI=1S/C17H28O4/c1-4-6-10-19-16(20-11-7-5-2)17-9-8-14(21-17)12-15(17)13(3)18/h8-9,14-16H,4-7,10-12H2,1-3H3
InChIKeyAJHHNASZWMFUJD-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The IUPAC name of 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (CID 134429220) is 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The canonical SMILES for 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is CCCCOC(OCCCC)C12C=CC(CC1C(C)=O)O2.
What is the InChIKey of 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The InChIKey is AJHHNASZWMFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-6-10-19-16(20-11-7-5-2)17-9-8-14(21-17)12-15(17)13(3)18/h8-9,14-16H,4-7,10-12H2,1-3H3.
What are the key properties of 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone has a molecular weight of 296.41 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dibutoxymethyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is sourced from PubChem (CID 134429220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).