CID 67391169

C9H8KO4 — CID 67391169

IUPAC—
SMILESCOC(=O)c1ccc(C(=O)O)cc1.[K]
InChIInChI=1S/C9H8O4.K/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h2-5H,1H3,(H,10,11);
InChIKeyXWTBMFFYBMCHBV-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.79
Rot. Bonds2

About CID 67391169

CID 67391169 (PubChem CID 67391169) has the molecular formula C9H8KO4 and a molecular weight of 219.26 g/mol.

Molecular Properties

Compound NameCID 67391169
PubChem CID67391169
Molecular FormulaC9H8KO4
Molecular Weight219.26 g/mol
Exact Mass219.01
IUPAC Name—
SMILESCOC(=O)c1ccc(C(=O)O)cc1.[K]
InChIInChI=1S/C9H8O4.K/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h2-5H,1H3,(H,10,11);
InChIKeyXWTBMFFYBMCHBV-UHFFFAOYSA-N
XLogP0.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
CID 159177716
CID 159177716
CID 157228504
CID 157228504
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of CID 67391169?
The IUPAC name of CID 67391169 (CID 67391169) is not available.
What is the SMILES notation for CID 67391169?
The canonical SMILES for CID 67391169 is COC(=O)c1ccc(C(=O)O)cc1.[K].
What is the InChIKey of CID 67391169?
The InChIKey is XWTBMFFYBMCHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.K/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h2-5H,1H3,(H,10,11);.
What are the key properties of CID 67391169?
CID 67391169 has a molecular weight of 219.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67391169 is sourced from PubChem (CID 67391169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).