[3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate

C19H18O5 — CID 6450305

IUPAC[3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILESC/C=C/C=C/C=C/C1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C19H18O5/c1-4-5-6-7-8-9-15-10-14-11-17(21)19(3,24-13(2)20)18(22)16(14)12-23-15/h4-12H,1-3H3/b5-4+,7-6+,9-8+
InChIKeyXZRLZOCMYBKPHR-ZAJAATJQSA-N
MW326.35 g/mol
LogP2.87
Rot. Bonds4

About [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate

[3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate (PubChem CID 6450305) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
PubChem CID6450305
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name[3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILESC/C=C/C=C/C=C/C1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIInChI=1S/C19H18O5/c1-4-5-6-7-8-9-15-10-14-11-17(21)19(3,24-13(2)20)18(22)16(14)12-23-15/h4-12H,1-3H3/b5-4+,7-6+,9-8+
InChIKeyXZRLZOCMYBKPHR-ZAJAATJQSA-N
XLogP2.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
The IUPAC name of [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate (CID 6450305) is [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate.
What is the SMILES notation for [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
The canonical SMILES for [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate is C/C=C/C=C/C=C/C1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1.
What is the InChIKey of [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
The InChIKey is XZRLZOCMYBKPHR-ZAJAATJQSA-N. The full InChI is InChI=1S/C19H18O5/c1-4-5-6-7-8-9-15-10-14-11-17(21)19(3,24-13(2)20)18(22)16(14)12-23-15/h4-12H,1-3H3/b5-4+,7-6+,9-8+.
What are the key properties of [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate?
[3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate has a molecular weight of 326.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate is sourced from PubChem (CID 6450305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).