sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate

C12H13NaO5 — CID 162321881

IUPACsodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
SMILESCOC(=O)Cc1ccc([O-])c(CC(=O)OC)c1.[Na+]
InChIInChI=1S/C12H14O5.Na/c1-16-11(14)6-8-3-4-10(13)9(5-8)7-12(15)17-2;/h3-5,13H,6-7H2,1-2H3;/q;+1/p-1
InChIKeyDZXVFLKKIVYDTM-UHFFFAOYSA-M
MW260.22 g/mol
LogP-2.80
Rot. Bonds4

About sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate

sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate (PubChem CID 162321881) has the molecular formula C12H13NaO5 and a molecular weight of 260.22 g/mol. Its IUPAC name is sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate.

Molecular Properties

Compound Namesodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
PubChem CID162321881
Molecular FormulaC12H13NaO5
Molecular Weight260.22 g/mol
Exact Mass260.07
IUPAC Namesodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
SMILESCOC(=O)Cc1ccc([O-])c(CC(=O)OC)c1.[Na+]
InChIInChI=1S/C12H14O5.Na/c1-16-11(14)6-8-3-4-10(13)9(5-8)7-12(15)17-2;/h3-5,13H,6-7H2,1-2H3;/q;+1/p-1
InChIKeyDZXVFLKKIVYDTM-UHFFFAOYSA-M
XLogP-2.80
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-2.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
sodium 2-(2-methoxy-2-oxoethyl)phenolate
CID 162306929
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
CID 89359117
CID 89359117
[4-(2-methoxy-2-oxoethyl)-2-methylphenyl]iodanium
CID 142822061
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
2-(4-hydroxyphenyl)acetic acid;methyl 2-(4-hydroxyphenyl)acetate
CID 159047656

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate?
The IUPAC name of sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate (CID 162321881) is sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate.
What is the SMILES notation for sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate?
The canonical SMILES for sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate is COC(=O)Cc1ccc([O-])c(CC(=O)OC)c1.[Na+].
What is the InChIKey of sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate?
The InChIKey is DZXVFLKKIVYDTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O5.Na/c1-16-11(14)6-8-3-4-10(13)9(5-8)7-12(15)17-2;/h3-5,13H,6-7H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate?
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate has a molecular weight of 260.22 g/mol, XLogP of -2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate is sourced from PubChem (CID 162321881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).