sodium 3-butyl-2-methylbenzoate

C12H15NaO2 — CID 67715535

IUPACsodium 3-butyl-2-methylbenzoate
SMILESCCCCc1cccc(C(=O)[O-])c1C.[Na+]
InChIInChI=1S/C12H16O2.Na/c1-3-4-6-10-7-5-8-11(9(10)2)12(13)14;/h5,7-8H,3-4,6H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeySARKASBMJFHSHY-UHFFFAOYSA-M
MW214.24 g/mol
LogP-1.29
Rot. Bonds4

About sodium 3-butyl-2-methylbenzoate

sodium 3-butyl-2-methylbenzoate (PubChem CID 67715535) has the molecular formula C12H15NaO2 and a molecular weight of 214.24 g/mol. Its IUPAC name is sodium 3-butyl-2-methylbenzoate.

Molecular Properties

Compound Namesodium 3-butyl-2-methylbenzoate
PubChem CID67715535
Molecular FormulaC12H15NaO2
Molecular Weight214.24 g/mol
Exact Mass214.10
IUPAC Namesodium 3-butyl-2-methylbenzoate
SMILESCCCCc1cccc(C(=O)[O-])c1C.[Na+]
InChIInChI=1S/C12H16O2.Na/c1-3-4-6-10-7-5-8-11(9(10)2)12(13)14;/h5,7-8H,3-4,6H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeySARKASBMJFHSHY-UHFFFAOYSA-M
XLogP-1.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-butylphthalate
CID 22401953
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
bis(3-butylphthalate);cobalt
CID 158616915
sodium 2-pentylbenzoate
CID 23698943
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
copper 4-butyl-3-methylphthalate
CID 175089468
potassium 2-pentylbenzoate
CID 175429572
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
3-(bromomethyl)-2-methylbenzoate
CID 20520736
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904

Frequently Asked Questions

What is the IUPAC name of sodium 3-butyl-2-methylbenzoate?
The IUPAC name of sodium 3-butyl-2-methylbenzoate (CID 67715535) is sodium 3-butyl-2-methylbenzoate.
What is the SMILES notation for sodium 3-butyl-2-methylbenzoate?
The canonical SMILES for sodium 3-butyl-2-methylbenzoate is CCCCc1cccc(C(=O)[O-])c1C.[Na+].
What is the InChIKey of sodium 3-butyl-2-methylbenzoate?
The InChIKey is SARKASBMJFHSHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O2.Na/c1-3-4-6-10-7-5-8-11(9(10)2)12(13)14;/h5,7-8H,3-4,6H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 3-butyl-2-methylbenzoate?
sodium 3-butyl-2-methylbenzoate has a molecular weight of 214.24 g/mol, XLogP of -1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-butyl-2-methylbenzoate is sourced from PubChem (CID 67715535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).