7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione

C16H16O5 — CID 139316030

IUPAC7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione
SMILESCCOCCOC1=CC2CC=CC3=C2C(=C1)C(=O)OC3=O
InChIInChI=1S/C16H16O5/c1-2-19-6-7-20-11-8-10-4-3-5-12-14(10)13(9-11)16(18)21-15(12)17/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyQTLRJHCULNCKTP-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.82
Rot. Bonds5

About 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione

7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione (PubChem CID 139316030) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione.

Molecular Properties

Compound Name7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione
PubChem CID139316030
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione
SMILESCCOCCOC1=CC2CC=CC3=C2C(=C1)C(=O)OC3=O
InChIInChI=1S/C16H16O5/c1-2-19-6-7-20-11-8-10-4-3-5-12-14(10)13(9-11)16(18)21-15(12)17/h3,5,8-10H,2,4,6-7H2,1H3
InChIKeyQTLRJHCULNCKTP-UHFFFAOYSA-N
XLogP1.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione?
The IUPAC name of 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione (CID 139316030) is 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione.
What is the SMILES notation for 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione?
The canonical SMILES for 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione is CCOCCOC1=CC2CC=CC3=C2C(=C1)C(=O)OC3=O.
What is the InChIKey of 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione?
The InChIKey is QTLRJHCULNCKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-2-19-6-7-20-11-8-10-4-3-5-12-14(10)13(9-11)16(18)21-15(12)17/h3,5,8-10H,2,4,6-7H2,1H3.
What are the key properties of 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione?
7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione has a molecular weight of 288.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione is sourced from PubChem (CID 139316030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).