5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene

C18H26O3 — CID 163232776

IUPAC5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene
SMILESC=C1CCCC2C(OCC)OC3=C(C(=O)CC3)C12.C=CC
InChIInChI=1S/C15H20O3.C3H6/c1-3-17-15-10-6-4-5-9(2)13(10)14-11(16)7-8-12(14)18-15;1-3-2/h10,13,15H,2-8H2,1H3;3H,1H2,2H3
InChIKeyGBJUTLUEMAHDLS-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.16
Rot. Bonds2

About 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene

5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene (PubChem CID 163232776) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene.

Molecular Properties

Compound Name5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene
PubChem CID163232776
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene
SMILESC=C1CCCC2C(OCC)OC3=C(C(=O)CC3)C12.C=CC
InChIInChI=1S/C15H20O3.C3H6/c1-3-17-15-10-6-4-5-9(2)13(10)14-11(16)7-8-12(14)18-15;1-3-2/h10,13,15H,2-8H2,1H3;3H,1H2,2H3
InChIKeyGBJUTLUEMAHDLS-UHFFFAOYSA-N
XLogP4.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene?
The IUPAC name of 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene (CID 163232776) is 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene.
What is the SMILES notation for 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene?
The canonical SMILES for 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene is C=C1CCCC2C(OCC)OC3=C(C(=O)CC3)C12.C=CC.
What is the InChIKey of 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene?
The InChIKey is GBJUTLUEMAHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3.C3H6/c1-3-17-15-10-6-4-5-9(2)13(10)14-11(16)7-8-12(14)18-15;1-3-2/h10,13,15H,2-8H2,1H3;3H,1H2,2H3.
What are the key properties of 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene?
5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene has a molecular weight of 290.40 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one;prop-1-ene is sourced from PubChem (CID 163232776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).