benzene-1,4-diol;propanoic acid

C12H18O6 — CID 25165905

IUPACbenzene-1,4-diol;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.2C3H6O2/c7-5-1-2-6(8)4-3-5;2*1-2-3(4)5/h1-4,7-8H;2*2H2,1H3,(H,4,5)
InChIKeyYXZUGYXICVZUOK-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.06
Rot. Bonds2

About benzene-1,4-diol;propanoic acid

benzene-1,4-diol;propanoic acid (PubChem CID 25165905) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is benzene-1,4-diol;propanoic acid.

Molecular Properties

Compound Namebenzene-1,4-diol;propanoic acid
PubChem CID25165905
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namebenzene-1,4-diol;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.2C3H6O2/c7-5-1-2-6(8)4-3-5;2*1-2-3(4)5/h1-4,7-8H;2*2H2,1H3,(H,4,5)
InChIKeyYXZUGYXICVZUOK-UHFFFAOYSA-N
XLogP2.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;propanoic acid?
The IUPAC name of benzene-1,4-diol;propanoic acid (CID 25165905) is benzene-1,4-diol;propanoic acid.
What is the SMILES notation for benzene-1,4-diol;propanoic acid?
The canonical SMILES for benzene-1,4-diol;propanoic acid is CCC(=O)O.CCC(=O)O.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;propanoic acid?
The InChIKey is YXZUGYXICVZUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.2C3H6O2/c7-5-1-2-6(8)4-3-5;2*1-2-3(4)5/h1-4,7-8H;2*2H2,1H3,(H,4,5).
What are the key properties of benzene-1,4-diol;propanoic acid?
benzene-1,4-diol;propanoic acid has a molecular weight of 258.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;propanoic acid is sourced from PubChem (CID 25165905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).