(6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium

C9H9O2Y- — CID 59215243

IUPAC(6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium
SMILESCC1=C(C)C(=O)/C(=C\O)C=[C-]1.[Y]
InChIInChI=1S/C9H9O2.Y/c1-6-3-4-8(5-10)9(11)7(6)2;/h4-5,10H,1-2H3;/q-1;/b8-5-;
InChIKeyDSPIBBVBORNYGU-HGKIGUAWSA-N
MW238.07 g/mol
LogP1.70
Rot. Bonds

About (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium

(6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium (PubChem CID 59215243) has the molecular formula C9H9O2Y- and a molecular weight of 238.07 g/mol. Its IUPAC name is (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium.

Molecular Properties

Compound Name(6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium
PubChem CID59215243
Molecular FormulaC9H9O2Y-
Molecular Weight238.07 g/mol
Exact Mass237.97
IUPAC Name(6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium
SMILESCC1=C(C)C(=O)/C(=C\O)C=[C-]1.[Y]
InChIInChI=1S/C9H9O2.Y/c1-6-3-4-8(5-10)9(11)7(6)2;/h4-5,10H,1-2H3;/q-1;/b8-5-;
InChIKeyDSPIBBVBORNYGU-HGKIGUAWSA-N
XLogP1.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium?
The IUPAC name of (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium (CID 59215243) is (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium.
What is the SMILES notation for (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium?
The canonical SMILES for (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium is CC1=C(C)C(=O)/C(=C\O)C=[C-]1.[Y].
What is the InChIKey of (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium?
The InChIKey is DSPIBBVBORNYGU-HGKIGUAWSA-N. The full InChI is InChI=1S/C9H9O2.Y/c1-6-3-4-8(5-10)9(11)7(6)2;/h4-5,10H,1-2H3;/q-1;/b8-5-;.
What are the key properties of (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium?
(6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium has a molecular weight of 238.07 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-(hydroxymethylidene)-2,3-dimethylcyclohexa-2,4-dien-1-one;yttrium is sourced from PubChem (CID 59215243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).