ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate

C15H16O4 — CID 134980017

IUPACethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate
SMILESCCOC(=O)C12C=CC=CC(C1=O)C1CC2CC1=O
InChIInChI=1S/C15H16O4/c1-2-19-14(18)15-6-4-3-5-10(13(15)17)11-7-9(15)8-12(11)16/h3-6,9-11H,2,7-8H2,1H3
InChIKeyNGEQUBDTSALRTF-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.46
Rot. Bonds2

About ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate

ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate (PubChem CID 134980017) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate
PubChem CID134980017
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate
SMILESCCOC(=O)C12C=CC=CC(C1=O)C1CC2CC1=O
InChIInChI=1S/C15H16O4/c1-2-19-14(18)15-6-4-3-5-10(13(15)17)11-7-9(15)8-12(11)16/h3-6,9-11H,2,7-8H2,1H3
InChIKeyNGEQUBDTSALRTF-UHFFFAOYSA-N
XLogP1.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate?
The IUPAC name of ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate (CID 134980017) is ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate.
What is the SMILES notation for ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate?
The canonical SMILES for ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate is CCOC(=O)C12C=CC=CC(C1=O)C1CC2CC1=O.
What is the InChIKey of ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate?
The InChIKey is NGEQUBDTSALRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-19-14(18)15-6-4-3-5-10(13(15)17)11-7-9(15)8-12(11)16/h3-6,9-11H,2,7-8H2,1H3.
What are the key properties of ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate?
ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-1-carboxylate is sourced from PubChem (CID 134980017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).