3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C20H26O5 — CID 117070391

IUPAC3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOCOC1C(=O)C2(/C=C/Oc3ccc(OC)cc3)CCC1C2(C)C
InChIInChI=1S/C20H26O5/c1-19(2)16-9-10-20(19,18(21)17(16)25-13-22-3)11-12-24-15-7-5-14(23-4)6-8-15/h5-8,11-12,16-17H,9-10,13H2,1-4H3/b12-11+
InChIKeyWLCRAQIVVPFKEX-VAWYXSNFSA-N
MW346.42 g/mol
LogP3.58
Rot. Bonds7

About 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 117070391) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID117070391
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCOCOC1C(=O)C2(/C=C/Oc3ccc(OC)cc3)CCC1C2(C)C
InChIInChI=1S/C20H26O5/c1-19(2)16-9-10-20(19,18(21)17(16)25-13-22-3)11-12-24-15-7-5-14(23-4)6-8-15/h5-8,11-12,16-17H,9-10,13H2,1-4H3/b12-11+
InChIKeyWLCRAQIVVPFKEX-VAWYXSNFSA-N
XLogP3.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 117070391) is 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is COCOC1C(=O)C2(/C=C/Oc3ccc(OC)cc3)CCC1C2(C)C.
What is the InChIKey of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is WLCRAQIVVPFKEX-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H26O5/c1-19(2)16-9-10-20(19,18(21)17(16)25-13-22-3)11-12-24-15-7-5-14(23-4)6-8-15/h5-8,11-12,16-17H,9-10,13H2,1-4H3/b12-11+.
What are the key properties of 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 346.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-1-[(E)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 117070391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).