4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol

C14H16O10 — CID 54152242

IUPAC4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol
SMILESCO.O=C(CC(=O)OCOC(=O)c1ccc(C(=O)O)cc1)OCO
InChIInChI=1S/C13H12O9.CH4O/c14-6-20-10(15)5-11(16)21-7-22-13(19)9-3-1-8(2-4-9)12(17)18;1-2/h1-4,14H,5-7H2,(H,17,18);2H,1H3
InChIKeyOINVJRPIDTZDDB-UHFFFAOYSA-N
MW344.27 g/mol
LogP-0.47
Rot. Bonds7

About 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol

4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol (PubChem CID 54152242) has the molecular formula C14H16O10 and a molecular weight of 344.27 g/mol. Its IUPAC name is 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol.

Molecular Properties

Compound Name4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol
PubChem CID54152242
Molecular FormulaC14H16O10
Molecular Weight344.27 g/mol
Exact Mass344.07
IUPAC Name4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol
SMILESCO.O=C(CC(=O)OCOC(=O)c1ccc(C(=O)O)cc1)OCO
InChIInChI=1S/C13H12O9.CH4O/c14-6-20-10(15)5-11(16)21-7-22-13(19)9-3-1-8(2-4-9)12(17)18;1-2/h1-4,14H,5-7H2,(H,17,18);2H,1H3
InChIKeyOINVJRPIDTZDDB-UHFFFAOYSA-N
XLogP-0.47
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol 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

3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane
CID 162105132
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
CID 67391169
CID 67391169
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
potassium hydroxymethyl benzoate
CID 22993318
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
4-[2,2-bis(diethylamino)ethoxycarbonyl]benzoic acid
CID 141458660

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol?
The IUPAC name of 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol (CID 54152242) is 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol.
What is the SMILES notation for 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol?
The canonical SMILES for 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol is CO.O=C(CC(=O)OCOC(=O)c1ccc(C(=O)O)cc1)OCO.
What is the InChIKey of 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol?
The InChIKey is OINVJRPIDTZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O9.CH4O/c14-6-20-10(15)5-11(16)21-7-22-13(19)9-3-1-8(2-4-9)12(17)18;1-2/h1-4,14H,5-7H2,(H,17,18);2H,1H3.
What are the key properties of 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol?
4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol has a molecular weight of 344.27 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethoxycarbonyl]benzoic acid;methanol is sourced from PubChem (CID 54152242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).