benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol

C21H34O13 — CID 170852140

IUPACbenzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
SMILESCC(O)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCOCCO
InChIInChI=1S/C8H6O4.C6H10O4.C4H10O3.C3H8O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6;1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-5H,2H2,1H3
InChIKeyGNRUSPDWHBQKEH-UHFFFAOYSA-N
MW494.49 g/mol
LogP0.15
Rot. Bonds12

About benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol

benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol (PubChem CID 170852140) has the molecular formula C21H34O13 and a molecular weight of 494.49 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
PubChem CID170852140
Molecular FormulaC21H34O13
Molecular Weight494.49 g/mol
Exact Mass494.20
IUPAC Namebenzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
SMILESCC(O)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCOCCO
InChIInChI=1S/C8H6O4.C6H10O4.C4H10O3.C3H8O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6;1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-5H,2H2,1H3
InChIKeyGNRUSPDWHBQKEH-UHFFFAOYSA-N
XLogP0.15
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 50.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol 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

benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
CID 67386946
benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
CID 6455878
benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
CID 175322023
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
bis(hexanedioic acid);2-(2-hydroxyethoxy)ethanol
CID 159827287
benzene-1,3-dicarboxylic acid;2-(2-hydroxyethoxy)ethanol;5-sulfobenzene-1,3-dicarboxylic acid;terephthalic acid
CID 173396773
tris(propane-1,2-diol);terephthalic acid
CID 70477156
CID 159629695
CID 159629695
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
benzoic acid;16-methylheptadecanoic acid
CID 70376477
benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol
CID 6455158
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol?
The IUPAC name of benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol (CID 170852140) is benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol?
The canonical SMILES for benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol is CC(O)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCOCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol?
The InChIKey is GNRUSPDWHBQKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H10O4.C4H10O3.C3H8O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6;1-3(5)2-4/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-5H,2H2,1H3.
What are the key properties of benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol?
benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol has a molecular weight of 494.49 g/mol, XLogP of 0.15, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol is sourced from PubChem (CID 170852140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).