3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene

C16H19ClO3 — CID 10517924

IUPAC3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc(Cl)cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H19ClO3/c1-18-16(13-5-7-14(17)8-6-13)12-11-15(19-20-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyFDLDTSGRMHABKW-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.36
Rot. Bonds2

About 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene

3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene (PubChem CID 10517924) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
PubChem CID10517924
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc(Cl)cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C16H19ClO3/c1-18-16(13-5-7-14(17)8-6-13)12-11-15(19-20-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyFDLDTSGRMHABKW-UHFFFAOYSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.36
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[5.5]undec-4-ene?
The IUPAC name of 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene (CID 10517924) is 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene is COC1(c2ccc(Cl)cc2)C=CC2(CCCCC2)OO1.
What is the InChIKey of 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene?
The InChIKey is FDLDTSGRMHABKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-18-16(13-5-7-14(17)8-6-13)12-11-15(19-20-16)9-3-2-4-10-15/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene?
3-(4-chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene has a molecular weight of 294.78 g/mol, XLogP of 4.36, 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[5.5]undec-4-ene is sourced from PubChem (CID 10517924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).