bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate

C15H16O8 — CID 87093550

IUPACbis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate
SMILESCc1cccc(C(=O)OC(=O)C(C)O)c1C(=O)OC(=O)C(C)O
InChIInChI=1S/C15H16O8/c1-7-5-4-6-10(14(20)22-12(18)8(2)16)11(7)15(21)23-13(19)9(3)17/h4-6,8-9,16-17H,1-3H3
InChIKeyGGXAMIAWEJYKAM-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.12
Rot. Bonds4

About bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate

bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate (PubChem CID 87093550) has the molecular formula C15H16O8 and a molecular weight of 324.29 g/mol. Its IUPAC name is bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate
PubChem CID87093550
Molecular FormulaC15H16O8
Molecular Weight324.29 g/mol
Exact Mass324.08
IUPAC Namebis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate
SMILESCc1cccc(C(=O)OC(=O)C(C)O)c1C(=O)OC(=O)C(C)O
InChIInChI=1S/C15H16O8/c1-7-5-4-6-10(14(20)22-12(18)8(2)16)11(7)15(21)23-13(19)9(3)17/h4-6,8-9,16-17H,1-3H3
InChIKeyGGXAMIAWEJYKAM-UHFFFAOYSA-N
XLogP0.12
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
CID 69125695
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
CID 174993048
ethyl 2,6-dimethylbenzoate
CID 520807
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
CID 131124191
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
acetyl 2-iodo-3-methylbenzoate
CID 175057557

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate (CID 87093550) is bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate is Cc1cccc(C(=O)OC(=O)C(C)O)c1C(=O)OC(=O)C(C)O.
What is the InChIKey of bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate?
The InChIKey is GGXAMIAWEJYKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O8/c1-7-5-4-6-10(14(20)22-12(18)8(2)16)11(7)15(21)23-13(19)9(3)17/h4-6,8-9,16-17H,1-3H3.
What are the key properties of bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate?
bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate has a molecular weight of 324.29 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 87093550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).