sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate

C14H17NaO3 — CID 175708072

IUPACsodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate
SMILESCc1cc(O)c(C2CCCCC2)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C14H18O3.Na/c1-9-7-13(15)12(8-11(9)14(16)17)10-5-3-2-4-6-10;/h7-8,10,15H,2-6H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyWPJJNMKAKYUQMW-UHFFFAOYSA-M
MW256.28 g/mol
LogP-0.88
Rot. Bonds2

About sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate

sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate (PubChem CID 175708072) has the molecular formula C14H17NaO3 and a molecular weight of 256.28 g/mol. Its IUPAC name is sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate.

Molecular Properties

Compound Namesodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate
PubChem CID175708072
Molecular FormulaC14H17NaO3
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Namesodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate
SMILESCc1cc(O)c(C2CCCCC2)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C14H18O3.Na/c1-9-7-13(15)12(8-11(9)14(16)17)10-5-3-2-4-6-10;/h7-8,10,15H,2-6H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyWPJJNMKAKYUQMW-UHFFFAOYSA-M
XLogP-0.88
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate?
The IUPAC name of sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate (CID 175708072) is sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate.
What is the SMILES notation for sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate?
The canonical SMILES for sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate is Cc1cc(O)c(C2CCCCC2)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate?
The InChIKey is WPJJNMKAKYUQMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O3.Na/c1-9-7-13(15)12(8-11(9)14(16)17)10-5-3-2-4-6-10;/h7-8,10,15H,2-6H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate?
sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate has a molecular weight of 256.28 g/mol, XLogP of -0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-cyclohexyl-4-hydroxy-2-methylbenzoate is sourced from PubChem (CID 175708072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).