bis(2,3-diacetyloxybutanedioic acid);phthalic acid

C24H26O20 — CID 175286949

IUPACbis(2,3-diacetyloxybutanedioic acid);phthalic acid
SMILESCC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)O.CC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C8H10O8.C8H6O4/c2*1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*5-6H,1-2H3,(H,11,12)(H,13,14);1-4H,(H,9,10)(H,11,12)
InChIKeyZPBVSCYMVHKDFU-UHFFFAOYSA-N
MW634.45 g/mol
LogP-0.88
Rot. Bonds12

About bis(2,3-diacetyloxybutanedioic acid);phthalic acid

bis(2,3-diacetyloxybutanedioic acid);phthalic acid (PubChem CID 175286949) has the molecular formula C24H26O20 and a molecular weight of 634.45 g/mol. Its IUPAC name is bis(2,3-diacetyloxybutanedioic acid);phthalic acid.

Molecular Properties

Compound Namebis(2,3-diacetyloxybutanedioic acid);phthalic acid
PubChem CID175286949
Molecular FormulaC24H26O20
Molecular Weight634.45 g/mol
Exact Mass634.10
IUPAC Namebis(2,3-diacetyloxybutanedioic acid);phthalic acid
SMILESCC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)O.CC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C8H10O8.C8H6O4/c2*1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*5-6H,1-2H3,(H,11,12)(H,13,14);1-4H,(H,9,10)(H,11,12)
InChIKeyZPBVSCYMVHKDFU-UHFFFAOYSA-N
XLogP-0.88
TPSA329.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.45
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
formic acid;phthalic acid
CID 159829564
CID 174469049
CID 174469049
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
dilithium;hydride;phthalic acid
CID 173011412
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011

Frequently Asked Questions

What is the IUPAC name of bis(2,3-diacetyloxybutanedioic acid);phthalic acid?
The IUPAC name of bis(2,3-diacetyloxybutanedioic acid);phthalic acid (CID 175286949) is bis(2,3-diacetyloxybutanedioic acid);phthalic acid.
What is the SMILES notation for bis(2,3-diacetyloxybutanedioic acid);phthalic acid?
The canonical SMILES for bis(2,3-diacetyloxybutanedioic acid);phthalic acid is CC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)O.CC(=O)OC(C(=O)O)C(OC(C)=O)C(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of bis(2,3-diacetyloxybutanedioic acid);phthalic acid?
The InChIKey is ZPBVSCYMVHKDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O8.C8H6O4/c2*1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*5-6H,1-2H3,(H,11,12)(H,13,14);1-4H,(H,9,10)(H,11,12).
What are the key properties of bis(2,3-diacetyloxybutanedioic acid);phthalic acid?
bis(2,3-diacetyloxybutanedioic acid);phthalic acid has a molecular weight of 634.45 g/mol, XLogP of -0.88, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-diacetyloxybutanedioic acid);phthalic acid is sourced from PubChem (CID 175286949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).