benzene-1,2-diol;ethanol;propanoic acid

C11H18O5 — CID 174978263

IUPACbenzene-1,2-diol;ethanol;propanoic acid
SMILESCCC(=O)O.CCO.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C3H6O2.C2H6O/c7-5-3-1-2-4-6(5)8;1-2-3(4)5;1-2-3/h1-4,7-8H;2H2,1H3,(H,4,5);3H,2H2,1H3
InChIKeyDFETWZAWQVDGIB-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.58
Rot. Bonds1

About benzene-1,2-diol;ethanol;propanoic acid

benzene-1,2-diol;ethanol;propanoic acid (PubChem CID 174978263) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is benzene-1,2-diol;ethanol;propanoic acid.

Molecular Properties

Compound Namebenzene-1,2-diol;ethanol;propanoic acid
PubChem CID174978263
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namebenzene-1,2-diol;ethanol;propanoic acid
SMILESCCC(=O)O.CCO.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C3H6O2.C2H6O/c7-5-3-1-2-4-6(5)8;1-2-3(4)5;1-2-3/h1-4,7-8H;2H2,1H3,(H,4,5);3H,2H2,1H3
InChIKeyDFETWZAWQVDGIB-UHFFFAOYSA-N
XLogP1.58
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze benzene-1,2-diol;ethanol;propanoic 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

benzene-1,2-diol;ethanol;hydroxylamine
CID 70173315
naphthalen-1-ol;propanoic acid
CID 19792721
benzene-1,2-diamine;propanoic acid
CID 158630762
methanol;propanoic acid;toluene
CID 70424209
2-phenylethanol;propanoic acid
CID 70495468
CID 70473607
CID 70473607
cyclodeca-2,4,6,8,10-pentaene-1,2-diol
CID 143742281
benzene-1,2-diol;hydrogen peroxide
CID 22924348
ethane;ethanol;phenol
CID 90945596
ethane;ethanol;phenol
CID 90921217
4-phenoxyphenol;propanoic acid
CID 67658817
calcium;sodium;benzoic acid;hydride;propanoic acid
CID 174936920

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;ethanol;propanoic acid?
The IUPAC name of benzene-1,2-diol;ethanol;propanoic acid (CID 174978263) is benzene-1,2-diol;ethanol;propanoic acid.
What is the SMILES notation for benzene-1,2-diol;ethanol;propanoic acid?
The canonical SMILES for benzene-1,2-diol;ethanol;propanoic acid is CCC(=O)O.CCO.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;ethanol;propanoic acid?
The InChIKey is DFETWZAWQVDGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C3H6O2.C2H6O/c7-5-3-1-2-4-6(5)8;1-2-3(4)5;1-2-3/h1-4,7-8H;2H2,1H3,(H,4,5);3H,2H2,1H3.
What are the key properties of benzene-1,2-diol;ethanol;propanoic acid?
benzene-1,2-diol;ethanol;propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;ethanol;propanoic acid is sourced from PubChem (CID 174978263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).