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

C17H21ClO3 — CID 10518923

IUPAC3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(Cl)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C17H21ClO3/c1-19-17(14-6-8-15(18)9-7-14)13-12-16(20-21-17)10-4-2-3-5-11-16/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyHUSUWXQPNXFHCW-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.75
Rot. Bonds2

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

3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene (PubChem CID 10518923) has the molecular formula C17H21ClO3 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene
PubChem CID10518923
Molecular FormulaC17H21ClO3
Molecular Weight308.81 g/mol
Exact Mass308.12
IUPAC Name3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(Cl)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C17H21ClO3/c1-19-17(14-6-8-15(18)9-7-14)13-12-16(20-21-17)10-4-2-3-5-11-16/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyHUSUWXQPNXFHCW-UHFFFAOYSA-N
XLogP4.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.75
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-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
The IUPAC name of 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene (CID 10518923) is 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene.
What is the SMILES notation for 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
The canonical SMILES for 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene is COC1(c2ccc(Cl)cc2)C=CC2(CCCCCC2)OO1.
What is the InChIKey of 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
The InChIKey is HUSUWXQPNXFHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-19-17(14-6-8-15(18)9-7-14)13-12-16(20-21-17)10-4-2-3-5-11-16/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene?
3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene has a molecular weight of 308.81 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.6]dodec-4-ene is sourced from PubChem (CID 10518923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).