sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate

C12H15NaO5 — CID 144761323

IUPACsodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate
SMILESCOC(=O)C(c1ccccc1[O-])C(OC)OC.[Na+]
InChIInChI=1S/C12H16O5.Na/c1-15-11(14)10(12(16-2)17-3)8-6-4-5-7-9(8)13;/h4-7,10,12-13H,1-3H3;/q;+1/p-1
InChIKeyFSOZXWOIQKEOGR-UHFFFAOYSA-M
MW262.24 g/mol
LogP-2.36
Rot. Bonds5

About sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate

sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate (PubChem CID 144761323) has the molecular formula C12H15NaO5 and a molecular weight of 262.24 g/mol. Its IUPAC name is sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate.

Molecular Properties

Compound Namesodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate
PubChem CID144761323
Molecular FormulaC12H15NaO5
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Namesodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate
SMILESCOC(=O)C(c1ccccc1[O-])C(OC)OC.[Na+]
InChIInChI=1S/C12H16O5.Na/c1-15-11(14)10(12(16-2)17-3)8-6-4-5-7-9(8)13;/h4-7,10,12-13H,1-3H3;/q;+1/p-1
InChIKeyFSOZXWOIQKEOGR-UHFFFAOYSA-M
XLogP-2.36
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
CID 143317164
methyl 2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3,3-dimethoxypropanoate;methyl (E)-2-[2-(6-chloropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoate
CID 86306085
disodium;2-hydroxy-2-(2-oxidophenyl)acetate
CID 59574987
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl 3-methyl-2-[2-(trifluoromethoxy)phenyl]butanoate
CID 55071882
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
dimethyl 2-(2-acetylphenyl)propanedioate
CID 102293568

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate?
The IUPAC name of sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate (CID 144761323) is sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate.
What is the SMILES notation for sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate?
The canonical SMILES for sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate is COC(=O)C(c1ccccc1[O-])C(OC)OC.[Na+].
What is the InChIKey of sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate?
The InChIKey is FSOZXWOIQKEOGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16O5.Na/c1-15-11(14)10(12(16-2)17-3)8-6-4-5-7-9(8)13;/h4-7,10,12-13H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate?
sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate has a molecular weight of 262.24 g/mol, XLogP of -2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate is sourced from PubChem (CID 144761323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).