sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate

C13H17NaO3 — CID 18684898

IUPACsodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)(C)C)cc1CC(=O)[O-].[Na+]
InChIInChI=1S/C13H18O3.Na/c1-13(2,3)10-5-6-11(16-4)9(7-10)8-12(14)15;/h5-7H,8H2,1-4H3,(H,14,15);/q;+1/p-1
InChIKeyWJVWXKXMCRXOKL-UHFFFAOYSA-M
MW244.27 g/mol
LogP-1.71
Rot. Bonds3

About sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate

sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate (PubChem CID 18684898) has the molecular formula C13H17NaO3 and a molecular weight of 244.27 g/mol. Its IUPAC name is sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate.

Molecular Properties

Compound Namesodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
PubChem CID18684898
Molecular FormulaC13H17NaO3
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Namesodium 2-(5-tert-butyl-2-methoxyphenyl)acetate
SMILESCOc1ccc(C(C)(C)C)cc1CC(=O)[O-].[Na+]
InChIInChI=1S/C13H18O3.Na/c1-13(2,3)10-5-6-11(16-4)9(7-10)8-12(14)15;/h5-7H,8H2,1-4H3,(H,14,15);/q;+1/p-1
InChIKeyWJVWXKXMCRXOKL-UHFFFAOYSA-M
XLogP-1.71
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-tert-butyl-2-methoxyphenyl)acetohydrazide
CID 116843348
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
2-(5-tert-butyl-2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846169
2-(5-tert-butyl-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82134931
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
2-(5-tert-butyl-2-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767353
1-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 117318705
4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
CID 160796966
N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194059
1-(5-tert-butyl-2-methoxyphenyl)-N-methoxymethanamine
CID 117320541
methyl 4-(5-tert-butyl-2-methoxyphenyl)-3-chlorobutanoate
CID 82352079
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate?
The IUPAC name of sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate (CID 18684898) is sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate.
What is the SMILES notation for sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate?
The canonical SMILES for sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate is COc1ccc(C(C)(C)C)cc1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate?
The InChIKey is WJVWXKXMCRXOKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3.Na/c1-13(2,3)10-5-6-11(16-4)9(7-10)8-12(14)15;/h5-7H,8H2,1-4H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate?
sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate has a molecular weight of 244.27 g/mol, XLogP of -1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-tert-butyl-2-methoxyphenyl)acetate is sourced from PubChem (CID 18684898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).