(4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate

C9H11O3- — CID 18740294

IUPAC(4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate
SMILESCC1(C)CC(=O)C(=C[O-])C(=O)C1
InChIInChI=1S/C9H12O3/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5,10H,3-4H2,1-2H3/p-1
InChIKeyIBJHHTXBSACNEB-UHFFFAOYSA-M
MW167.18 g/mol
LogP0.19
Rot. Bonds

About (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate

(4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate (PubChem CID 18740294) has the molecular formula C9H11O3- and a molecular weight of 167.18 g/mol. Its IUPAC name is (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate.

Molecular Properties

Compound Name(4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate
PubChem CID18740294
Molecular FormulaC9H11O3-
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name(4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate
SMILESCC1(C)CC(=O)C(=C[O-])C(=O)C1
InChIInChI=1S/C9H12O3/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5,10H,3-4H2,1-2H3/p-1
InChIKeyIBJHHTXBSACNEB-UHFFFAOYSA-M
XLogP0.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate?
The IUPAC name of (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate (CID 18740294) is (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate.
What is the SMILES notation for (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate?
The canonical SMILES for (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate is CC1(C)CC(=O)C(=C[O-])C(=O)C1.
What is the InChIKey of (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate?
The InChIKey is IBJHHTXBSACNEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3/c1-9(2)3-7(11)6(5-10)8(12)4-9/h5,10H,3-4H2,1-2H3/p-1.
What are the key properties of (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate?
(4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate has a molecular weight of 167.18 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2,6-dioxocyclohexylidene)methanolate is sourced from PubChem (CID 18740294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).