sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate

C13H17NaO3 — CID 159643835

IUPACsodium 2-hydroxy-3,4-di(propan-2-yl)benzoate
SMILESCC(C)c1ccc(C(=O)[O-])c(O)c1C(C)C.[Na+]
InChIInChI=1S/C13H18O3.Na/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;/h5-8,14H,1-4H3,(H,15,16);/q;+1/p-1
InChIKeyMQRUUVCTMOHXFY-UHFFFAOYSA-M
MW244.27 g/mol
LogP-0.99
Rot. Bonds3

About sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate

sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate (PubChem CID 159643835) has the molecular formula C13H17NaO3 and a molecular weight of 244.27 g/mol. Its IUPAC name is sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate.

Molecular Properties

Compound Namesodium 2-hydroxy-3,4-di(propan-2-yl)benzoate
PubChem CID159643835
Molecular FormulaC13H17NaO3
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Namesodium 2-hydroxy-3,4-di(propan-2-yl)benzoate
SMILESCC(C)c1ccc(C(=O)[O-])c(O)c1C(C)C.[Na+]
InChIInChI=1S/C13H18O3.Na/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;/h5-8,14H,1-4H3,(H,15,16);/q;+1/p-1
InChIKeyMQRUUVCTMOHXFY-UHFFFAOYSA-M
XLogP-0.99
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate?
The IUPAC name of sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate (CID 159643835) is sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate.
What is the SMILES notation for sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate?
The canonical SMILES for sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate is CC(C)c1ccc(C(=O)[O-])c(O)c1C(C)C.[Na+].
What is the InChIKey of sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate?
The InChIKey is MQRUUVCTMOHXFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3.Na/c1-7(2)9-5-6-10(13(15)16)12(14)11(9)8(3)4;/h5-8,14H,1-4H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate?
sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate has a molecular weight of 244.27 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3,4-di(propan-2-yl)benzoate is sourced from PubChem (CID 159643835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).