potassium hydroxymethyl benzoate

C8H8KO3+ — CID 22993318

IUPACpotassium hydroxymethyl benzoate
SMILESO=C(OCO)c1ccccc1.[K+]
InChIInChI=1S/C8H8O3.K/c9-6-11-8(10)7-4-2-1-3-5-7;/h1-5,9H,6H2;/q;+1
InChIKeyZJRLSQVLHGIBCM-UHFFFAOYSA-N
MW191.25 g/mol
LogP-2.20
Rot. Bonds2

About potassium hydroxymethyl benzoate

potassium hydroxymethyl benzoate (PubChem CID 22993318) has the molecular formula C8H8KO3+ and a molecular weight of 191.25 g/mol. Its IUPAC name is potassium hydroxymethyl benzoate.

Molecular Properties

Compound Namepotassium hydroxymethyl benzoate
PubChem CID22993318
Molecular FormulaC8H8KO3+
Molecular Weight191.25 g/mol
Exact Mass191.01
IUPAC Namepotassium hydroxymethyl benzoate
SMILESO=C(OCO)c1ccccc1.[K+]
InChIInChI=1S/C8H8O3.K/c9-6-11-8(10)7-4-2-1-3-5-7;/h1-5,9H,6H2;/q;+1
InChIKeyZJRLSQVLHGIBCM-UHFFFAOYSA-N
XLogP-2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzoyloxyethyl benzoate;ethene
CID 67969171
CID 158970570
CID 158970570
hydroxymethyl pyridine-4-carboxylate
CID 139367391
benzyl benzoate
CID 2345
hydroxymethyl 2-phenylprop-2-enoate
CID 174271126
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
3-benzoyloxypropanoic acid
CID 21263483
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
hydroxymethyl 3-methylbenzoate
CID 54320661

Frequently Asked Questions

What is the IUPAC name of potassium hydroxymethyl benzoate?
The IUPAC name of potassium hydroxymethyl benzoate (CID 22993318) is potassium hydroxymethyl benzoate.
What is the SMILES notation for potassium hydroxymethyl benzoate?
The canonical SMILES for potassium hydroxymethyl benzoate is O=C(OCO)c1ccccc1.[K+].
What is the InChIKey of potassium hydroxymethyl benzoate?
The InChIKey is ZJRLSQVLHGIBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.K/c9-6-11-8(10)7-4-2-1-3-5-7;/h1-5,9H,6H2;/q;+1.
What are the key properties of potassium hydroxymethyl benzoate?
potassium hydroxymethyl benzoate has a molecular weight of 191.25 g/mol, XLogP of -2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium hydroxymethyl benzoate is sourced from PubChem (CID 22993318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).