benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid

C24H16O11 — CID 87877872

IUPACbenzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)OC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O7.C8H6O4/c17-13(18)9-3-1-5-11(7-9)15(21)23-16(22)12-6-2-4-10(8-12)14(19)20;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,(H,17,18)(H,19,20);1-4H,(H,9,10)(H,11,12)
InChIKeyKTBUNSPBRPEIGY-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.16
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid

benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid (PubChem CID 87877872) has the molecular formula C24H16O11 and a molecular weight of 480.38 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
PubChem CID87877872
Molecular FormulaC24H16O11
Molecular Weight480.38 g/mol
Exact Mass480.07
IUPAC Namebenzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)OC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O7.C8H6O4/c17-13(18)9-3-1-5-11(7-9)15(21)23-16(22)12-6-2-4-10(8-12)14(19)20;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,(H,17,18)(H,19,20);1-4H,(H,9,10)(H,11,12)
InChIKeyKTBUNSPBRPEIGY-UHFFFAOYSA-N
XLogP3.16
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid (CID 87877872) is benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid is O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)OC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid?
The InChIKey is KTBUNSPBRPEIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7.C8H6O4/c17-13(18)9-3-1-5-11(7-9)15(21)23-16(22)12-6-2-4-10(8-12)14(19)20;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-8H,(H,17,18)(H,19,20);1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid?
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid has a molecular weight of 480.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 87877872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).