1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

C21H36O4 — CID 134429212

IUPAC1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCCC(CC)COC(OCC(CC)CC)C12C=CC(CC1C(C)=O)O2
InChIInChI=1S/C21H36O4/c1-6-16(7-2)13-23-20(24-14-17(8-3)9-4)21-11-10-18(25-21)12-19(21)15(5)22/h10-11,16-20H,6-9,12-14H2,1-5H3
InChIKeyZHWKKYUNBKQXRX-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.52
Rot. Bonds12

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

1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (PubChem CID 134429212) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
PubChem CID134429212
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCCC(CC)COC(OCC(CC)CC)C12C=CC(CC1C(C)=O)O2
InChIInChI=1S/C21H36O4/c1-6-16(7-2)13-23-20(24-14-17(8-3)9-4)21-11-10-18(25-21)12-19(21)15(5)22/h10-11,16-20H,6-9,12-14H2,1-5H3
InChIKeyZHWKKYUNBKQXRX-UHFFFAOYSA-N
XLogP4.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The IUPAC name of 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (CID 134429212) is 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The canonical SMILES for 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is CCC(CC)COC(OCC(CC)CC)C12C=CC(CC1C(C)=O)O2.
What is the InChIKey of 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The InChIKey is ZHWKKYUNBKQXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-16(7-2)13-23-20(24-14-17(8-3)9-4)21-11-10-18(25-21)12-19(21)15(5)22/h10-11,16-20H,6-9,12-14H2,1-5H3.
What are the key properties of 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone has a molecular weight of 352.52 g/mol, XLogP of 4.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis(2-ethylbutoxy)methyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is sourced from PubChem (CID 134429212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).