sodium (2-methyl-6-oxocyclohexylidene)methanolate

C8H11NaO2 — CID 154724056

IUPACsodium (2-methyl-6-oxocyclohexylidene)methanolate
SMILESCC1CCCC(=O)C1=C[O-].[Na+]
InChIInChI=1S/C8H12O2.Na/c1-6-3-2-4-8(10)7(6)5-9;/h5-6,9H,2-4H2,1H3;/q;+1/p-1
InChIKeyPSWOJEFUHZYGRH-UHFFFAOYSA-M
MW162.16 g/mol
LogP-2.38
Rot. Bonds

About sodium (2-methyl-6-oxocyclohexylidene)methanolate

sodium (2-methyl-6-oxocyclohexylidene)methanolate (PubChem CID 154724056) has the molecular formula C8H11NaO2 and a molecular weight of 162.16 g/mol. Its IUPAC name is sodium (2-methyl-6-oxocyclohexylidene)methanolate.

Molecular Properties

Compound Namesodium (2-methyl-6-oxocyclohexylidene)methanolate
PubChem CID154724056
Molecular FormulaC8H11NaO2
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Namesodium (2-methyl-6-oxocyclohexylidene)methanolate
SMILESCC1CCCC(=O)C1=C[O-].[Na+]
InChIInChI=1S/C8H12O2.Na/c1-6-3-2-4-8(10)7(6)5-9;/h5-6,9H,2-4H2,1H3;/q;+1/p-1
InChIKeyPSWOJEFUHZYGRH-UHFFFAOYSA-M
XLogP-2.38
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-2.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 154209832
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CID 12612699
8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
CID 130028950
3-methylcyclododecane-1,2-dione
CID 12995105
4-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 12604194
3-(113C)methylcyclohexan-1-one
CID 11708054
(2-methylcyclopentylidene)methanone
CID 154126174
4-methyl-1,2,3,4,5,6,7,8-octahydrofluoren-9-one
CID 126712648
3-methylcyclohexan-1-one;2-methylcyclopentan-1-one
CID 69228186
ethane;(1Z,2Z)-1-ethylidene-3-methyl-2-prop-2-enylidenecyclohexane
CID 157035804
1,2,3,4,5-pentamethylcycloocta-1,3-diene
CID 175510091
methyl 2-(dimethylaminomethylidene)-3-oxocyclohexane-1-carboxylate
CID 156729864

Frequently Asked Questions

What is the IUPAC name of sodium (2-methyl-6-oxocyclohexylidene)methanolate?
The IUPAC name of sodium (2-methyl-6-oxocyclohexylidene)methanolate (CID 154724056) is sodium (2-methyl-6-oxocyclohexylidene)methanolate.
What is the SMILES notation for sodium (2-methyl-6-oxocyclohexylidene)methanolate?
The canonical SMILES for sodium (2-methyl-6-oxocyclohexylidene)methanolate is CC1CCCC(=O)C1=C[O-].[Na+].
What is the InChIKey of sodium (2-methyl-6-oxocyclohexylidene)methanolate?
The InChIKey is PSWOJEFUHZYGRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O2.Na/c1-6-3-2-4-8(10)7(6)5-9;/h5-6,9H,2-4H2,1H3;/q;+1/p-1.
What are the key properties of sodium (2-methyl-6-oxocyclohexylidene)methanolate?
sodium (2-methyl-6-oxocyclohexylidene)methanolate has a molecular weight of 162.16 g/mol, XLogP of -2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-methyl-6-oxocyclohexylidene)methanolate is sourced from PubChem (CID 154724056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).