2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione

C12H12O3 — CID 164674231

IUPAC2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione
SMILESCC=C1C(=O)C(=CC)C(=O)C(=CC)C1=O
InChIInChI=1S/C12H12O3/c1-4-7-10(13)8(5-2)12(15)9(6-3)11(7)14/h4-6H,1-3H3/b7-4-,8-5-,9-6-
InChIKeyXZAQFUIMYNWOKQ-PXLQOLDUSA-N
MW204.22 g/mol
LogP1.55
Rot. Bonds

About 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione

2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione (PubChem CID 164674231) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione
PubChem CID164674231
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione
SMILESCC=C1C(=O)C(=CC)C(=O)C(=CC)C1=O
InChIInChI=1S/C12H12O3/c1-4-7-10(13)8(5-2)12(15)9(6-3)11(7)14/h4-6H,1-3H3/b7-4-,8-5-,9-6-
InChIKeyXZAQFUIMYNWOKQ-PXLQOLDUSA-N
XLogP1.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione?
The IUPAC name of 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione (CID 164674231) is 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione is CC=C1C(=O)C(=CC)C(=O)C(=CC)C1=O.
What is the InChIKey of 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione?
The InChIKey is XZAQFUIMYNWOKQ-PXLQOLDUSA-N. The full InChI is InChI=1S/C12H12O3/c1-4-7-10(13)8(5-2)12(15)9(6-3)11(7)14/h4-6H,1-3H3/b7-4-,8-5-,9-6-.
What are the key properties of 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione?
2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione has a molecular weight of 204.22 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(ethylidene)cyclohexane-1,3,5-trione is sourced from PubChem (CID 164674231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).