bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate

C14H14O10 — CID 141266560

IUPACbis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate
SMILESO=C(OC(=O)C(O)CO)c1cccc(C(=O)OC(=O)C(O)CO)c1
InChIInChI=1S/C14H14O10/c15-5-9(17)13(21)23-11(19)7-2-1-3-8(4-7)12(20)24-14(22)10(18)6-16/h1-4,9-10,15-18H,5-6H2
InChIKeyPMQQRQNAFQWUHB-UHFFFAOYSA-N
MW342.26 g/mol
LogP-2.24
Rot. Bonds6

About bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate

bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate (PubChem CID 141266560) has the molecular formula C14H14O10 and a molecular weight of 342.26 g/mol. Its IUPAC name is bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate
PubChem CID141266560
Molecular FormulaC14H14O10
Molecular Weight342.26 g/mol
Exact Mass342.06
IUPAC Namebis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate
SMILESO=C(OC(=O)C(O)CO)c1cccc(C(=O)OC(=O)C(O)CO)c1
InChIInChI=1S/C14H14O10/c15-5-9(17)13(21)23-11(19)7-2-1-3-8(4-7)12(20)24-14(22)10(18)6-16/h1-4,9-10,15-18H,5-6H2
InChIKeyPMQQRQNAFQWUHB-UHFFFAOYSA-N
XLogP-2.24
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropanoyl benzoate
CID 87057662
3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
CID 174611805
bis(2-methylpropanoyl) benzene-1,3-dicarboxylate
CID 57078360
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
diethyl benzene-1,3-dicarboxylate
CID 12491
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
CID 175757584

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate (CID 141266560) is bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate is O=C(OC(=O)C(O)CO)c1cccc(C(=O)OC(=O)C(O)CO)c1.
What is the InChIKey of bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate?
The InChIKey is PMQQRQNAFQWUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O10/c15-5-9(17)13(21)23-11(19)7-2-1-3-8(4-7)12(20)24-14(22)10(18)6-16/h1-4,9-10,15-18H,5-6H2.
What are the key properties of bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate?
bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate has a molecular weight of 342.26 g/mol, XLogP of -2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypropanoyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 141266560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).