benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid

C15H12O12 — CID 175105263

IUPACbenzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-4(8)1-3(6(11)12)2-5(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUHTLIPXKRXYABU-UHFFFAOYSA-N
MW384.25 g/mol
LogP0.34
Rot. Bonds7

About benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid

benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid (PubChem CID 175105263) has the molecular formula C15H12O12 and a molecular weight of 384.25 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
PubChem CID175105263
Molecular FormulaC15H12O12
Molecular Weight384.25 g/mol
Exact Mass384.03
IUPAC Namebenzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid
SMILESO=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.C6H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-4(8)1-3(6(11)12)2-5(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);1H,2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUHTLIPXKRXYABU-UHFFFAOYSA-N
XLogP0.34
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid 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

benzenesulfonic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175326169
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
(2Z)-2-[2-(hydroxyamino)-2-oxoethylidene]butanedioic acid
CID 163903254
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid (CID 175105263) is benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid is O=C(O)C=C(CC(=O)O)C(=O)O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
The InChIKey is UHTLIPXKRXYABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.C6H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;7-4(8)1-3(6(11)12)2-5(9)10/h1-3H,(H,10,11)(H,12,13)(H,14,15);1H,2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid?
benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid has a molecular weight of 384.25 g/mol, XLogP of 0.34, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;prop-1-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175105263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).