2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium

C9H9O2Y- — CID 161217066

IUPAC2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium
SMILESCC1=[C-]C(=O)C(C)=C(C)C1=O.[Y]
InChIInChI=1S/C9H9O2.Y/c1-5-4-8(10)6(2)7(3)9(5)11;/h1-3H3;/q-1;
InChIKeyIMCSSLLRMSAIBC-UHFFFAOYSA-N
MW238.07 g/mol
LogP1.22
Rot. Bonds

About 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium

2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium (PubChem CID 161217066) has the molecular formula C9H9O2Y- and a molecular weight of 238.07 g/mol. Its IUPAC name is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium.

Molecular Properties

Compound Name2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium
PubChem CID161217066
Molecular FormulaC9H9O2Y-
Molecular Weight238.07 g/mol
Exact Mass237.97
IUPAC Name2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium
SMILESCC1=[C-]C(=O)C(C)=C(C)C1=O.[Y]
InChIInChI=1S/C9H9O2.Y/c1-5-4-8(10)6(2)7(3)9(5)11;/h1-3H3;/q-1;
InChIKeyIMCSSLLRMSAIBC-UHFFFAOYSA-N
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium?
The IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium (CID 161217066) is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium.
What is the SMILES notation for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium?
The canonical SMILES for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium is CC1=[C-]C(=O)C(C)=C(C)C1=O.[Y].
What is the InChIKey of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium?
The InChIKey is IMCSSLLRMSAIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O2.Y/c1-5-4-8(10)6(2)7(3)9(5)11;/h1-3H3;/q-1;.
What are the key properties of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium?
2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium has a molecular weight of 238.07 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;yttrium is sourced from PubChem (CID 161217066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).