sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate

C11H11NaO6 — CID 175740349

IUPACsodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate
SMILESO=C([O-])c1cccc(C(=O)OCCC(O)O)c1.[Na+]
InChIInChI=1S/C11H12O6.Na/c12-9(13)4-5-17-11(16)8-3-1-2-7(6-8)10(14)15;/h1-3,6,9,12-13H,4-5H2,(H,14,15);/q;+1/p-1
InChIKeyOZBBNDJOKSVWEV-UHFFFAOYSA-M
MW262.19 g/mol
LogP-4.09
Rot. Bonds5

About sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate

sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate (PubChem CID 175740349) has the molecular formula C11H11NaO6 and a molecular weight of 262.19 g/mol. Its IUPAC name is sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate.

Molecular Properties

Compound Namesodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate
PubChem CID175740349
Molecular FormulaC11H11NaO6
Molecular Weight262.19 g/mol
Exact Mass262.05
IUPAC Namesodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate
SMILESO=C([O-])c1cccc(C(=O)OCCC(O)O)c1.[Na+]
InChIInChI=1S/C11H12O6.Na/c12-9(13)4-5-17-11(16)8-3-1-2-7(6-8)10(14)15;/h1-3,6,9,12-13H,4-5H2,(H,14,15);/q;+1/p-1
InChIKeyOZBBNDJOKSVWEV-UHFFFAOYSA-M
XLogP-4.09
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-4.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(6-hydroxyhexoxycarbonyl)benzoate
CID 19593974
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
CID 23542281
CID 23542281
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
sodium 3-carboxybenzoate
CID 23668865
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391

Frequently Asked Questions

What is the IUPAC name of sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate?
The IUPAC name of sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate (CID 175740349) is sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate.
What is the SMILES notation for sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate?
The canonical SMILES for sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate is O=C([O-])c1cccc(C(=O)OCCC(O)O)c1.[Na+].
What is the InChIKey of sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate?
The InChIKey is OZBBNDJOKSVWEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O6.Na/c12-9(13)4-5-17-11(16)8-3-1-2-7(6-8)10(14)15;/h1-3,6,9,12-13H,4-5H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate?
sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate has a molecular weight of 262.19 g/mol, XLogP of -4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(3,3-dihydroxypropoxycarbonyl)benzoate is sourced from PubChem (CID 175740349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).