(7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane

C13H18O3 — CID 118928208

IUPAC(7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane
SMILESC=C/C=C\C(OCOC)=C1/COCC12CC2
InChIInChI=1S/C13H18O3/c1-3-4-5-12(16-10-14-2)11-8-15-9-13(11)6-7-13/h3-5H,1,6-10H2,2H3/b5-4-,12-11-
InChIKeyFTSOVLFKXKKNEX-NHTRZOJKSA-N
MW222.28 g/mol
LogP2.41
Rot. Bonds5

About (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane

(7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane (PubChem CID 118928208) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane.

Molecular Properties

Compound Name(7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane
PubChem CID118928208
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane
SMILESC=C/C=C\C(OCOC)=C1/COCC12CC2
InChIInChI=1S/C13H18O3/c1-3-4-5-12(16-10-14-2)11-8-15-9-13(11)6-7-13/h3-5H,1,6-10H2,2H3/b5-4-,12-11-
InChIKeyFTSOVLFKXKKNEX-NHTRZOJKSA-N
XLogP2.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane?
The IUPAC name of (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane (CID 118928208) is (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane.
What is the SMILES notation for (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane?
The canonical SMILES for (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane is C=C/C=C\C(OCOC)=C1/COCC12CC2.
What is the InChIKey of (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane?
The InChIKey is FTSOVLFKXKKNEX-NHTRZOJKSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-12(16-10-14-2)11-8-15-9-13(11)6-7-13/h3-5H,1,6-10H2,2H3/b5-4-,12-11-.
What are the key properties of (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane?
(7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane has a molecular weight of 222.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(2Z)-1-(methoxymethoxy)penta-2,4-dienylidene]-5-oxaspiro[2.4]heptane is sourced from PubChem (CID 118928208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).