3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene

C19H26O3 — CID 10685787

IUPAC3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCCc1ccc(C2(OC)C=CC3(CCCCCC3)OO2)cc1
InChIInChI=1S/C19H26O3/c1-3-16-8-10-17(11-9-16)19(20-2)15-14-18(21-22-19)12-6-4-5-7-13-18/h8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyQZYBSMAGTRNYJG-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.66
Rot. Bonds3

About 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene

3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene (PubChem CID 10685787) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene.

Molecular Properties

Compound Name3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene
PubChem CID10685787
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCCc1ccc(C2(OC)C=CC3(CCCCCC3)OO2)cc1
InChIInChI=1S/C19H26O3/c1-3-16-8-10-17(11-9-16)19(20-2)15-14-18(21-22-19)12-6-4-5-7-13-18/h8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyQZYBSMAGTRNYJG-UHFFFAOYSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
The IUPAC name of 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene (CID 10685787) is 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene.
What is the SMILES notation for 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
The canonical SMILES for 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene is CCc1ccc(C2(OC)C=CC3(CCCCCC3)OO2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
The InChIKey is QZYBSMAGTRNYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-3-16-8-10-17(11-9-16)19(20-2)15-14-18(21-22-19)12-6-4-5-7-13-18/h8-11,14-15H,3-7,12-13H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene has a molecular weight of 302.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene is sourced from PubChem (CID 10685787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).