trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate

C17H15Na3O6 — CID 69484490

IUPACtrisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate
SMILESCCc1cc([O-])ccc1C(=O)[O-].Cc1cc([O-])ccc1C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C9H10O3.C8H8O3.3Na/c1-2-6-5-7(10)3-4-8(6)9(11)12;1-5-4-6(9)2-3-7(5)8(10)11;;;/h3-5,10H,2H2,1H3,(H,11,12);2-4,9H,1H3,(H,10,11);;;/q;;3*+1/p-3
InChIKeyZZLBGGAMZMYUDY-UHFFFAOYSA-K
MW384.27 g/mol
LogP-8.54
Rot. Bonds3

About trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate

trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate (PubChem CID 69484490) has the molecular formula C17H15Na3O6 and a molecular weight of 384.27 g/mol. Its IUPAC name is trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate.

Molecular Properties

Compound Nametrisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate
PubChem CID69484490
Molecular FormulaC17H15Na3O6
Molecular Weight384.27 g/mol
Exact Mass384.06
IUPAC Nametrisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate
SMILESCCc1cc([O-])ccc1C(=O)[O-].Cc1cc([O-])ccc1C(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C9H10O3.C8H8O3.3Na/c1-2-6-5-7(10)3-4-8(6)9(11)12;1-5-4-6(9)2-3-7(5)8(10)11;;;/h3-5,10H,2H2,1H3,(H,11,12);2-4,9H,1H3,(H,10,11);;;/q;;3*+1/p-3
InChIKeyZZLBGGAMZMYUDY-UHFFFAOYSA-K
XLogP-8.54
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 5-8.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
2-ethyl-4-fluorobenzoic acid
CID 22101376
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Frequently Asked Questions

What is the IUPAC name of trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate?
The IUPAC name of trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate (CID 69484490) is trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate.
What is the SMILES notation for trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate?
The canonical SMILES for trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate is CCc1cc([O-])ccc1C(=O)[O-].Cc1cc([O-])ccc1C(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate?
The InChIKey is ZZLBGGAMZMYUDY-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H10O3.C8H8O3.3Na/c1-2-6-5-7(10)3-4-8(6)9(11)12;1-5-4-6(9)2-3-7(5)8(10)11;;;/h3-5,10H,2H2,1H3,(H,11,12);2-4,9H,1H3,(H,10,11);;;/q;;3*+1/p-3.
What are the key properties of trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate?
trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate has a molecular weight of 384.27 g/mol, XLogP of -8.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-carboxy-3-methylphenolate;2-ethyl-4-oxidobenzoate is sourced from PubChem (CID 69484490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).