sodium 3,5-dimethylphenolate

C8H9NaO — CID 23674036

IUPACsodium 3,5-dimethylphenolate
SMILESCc1cc(C)cc([O-])c1.[Na+]
InChIInChI=1S/C8H10O.Na/c1-6-3-7(2)5-8(9)4-6;/h3-5,9H,1-2H3;/q;+1/p-1
InChIKeyLVIHFRIFQYCEGK-UHFFFAOYSA-M
MW144.15 g/mol
LogP-1.62
Rot. Bonds

About sodium 3,5-dimethylphenolate

sodium 3,5-dimethylphenolate (PubChem CID 23674036) has the molecular formula C8H9NaO and a molecular weight of 144.15 g/mol. Its IUPAC name is sodium 3,5-dimethylphenolate.

Molecular Properties

Compound Namesodium 3,5-dimethylphenolate
PubChem CID23674036
Molecular FormulaC8H9NaO
Molecular Weight144.15 g/mol
Exact Mass144.06
IUPAC Namesodium 3,5-dimethylphenolate
SMILESCc1cc(C)cc([O-])c1.[Na+]
InChIInChI=1S/C8H10O.Na/c1-6-3-7(2)5-8(9)4-6;/h3-5,9H,1-2H3;/q;+1/p-1
InChIKeyLVIHFRIFQYCEGK-UHFFFAOYSA-M
XLogP-1.62
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 3,5-dimethylphenolate?
The IUPAC name of sodium 3,5-dimethylphenolate (CID 23674036) is sodium 3,5-dimethylphenolate.
What is the SMILES notation for sodium 3,5-dimethylphenolate?
The canonical SMILES for sodium 3,5-dimethylphenolate is Cc1cc(C)cc([O-])c1.[Na+].
What is the InChIKey of sodium 3,5-dimethylphenolate?
The InChIKey is LVIHFRIFQYCEGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O.Na/c1-6-3-7(2)5-8(9)4-6;/h3-5,9H,1-2H3;/q;+1/p-1.
What are the key properties of sodium 3,5-dimethylphenolate?
sodium 3,5-dimethylphenolate has a molecular weight of 144.15 g/mol, XLogP of -1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,5-dimethylphenolate is sourced from PubChem (CID 23674036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).