bis(benzene-1,4-diol);carbonic acid

C13H14O7 — CID 68999082

IUPACbis(benzene-1,4-diol);carbonic acid
SMILESO=C(O)O.Oc1ccc(O)cc1.Oc1ccc(O)cc1
InChIInChI=1S/2C6H6O2.CH2O3/c2*7-5-1-2-6(8)4-3-5;2-1(3)4/h2*1-4,7-8H;(H2,2,3,4)
InChIKeyVTJNLFMMSDOJJW-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.42
Rot. Bonds

About bis(benzene-1,4-diol);carbonic acid

bis(benzene-1,4-diol);carbonic acid (PubChem CID 68999082) has the molecular formula C13H14O7 and a molecular weight of 282.25 g/mol. Its IUPAC name is bis(benzene-1,4-diol);carbonic acid.

Molecular Properties

Compound Namebis(benzene-1,4-diol);carbonic acid
PubChem CID68999082
Molecular FormulaC13H14O7
Molecular Weight282.25 g/mol
Exact Mass282.07
IUPAC Namebis(benzene-1,4-diol);carbonic acid
SMILESO=C(O)O.Oc1ccc(O)cc1.Oc1ccc(O)cc1
InChIInChI=1S/2C6H6O2.CH2O3/c2*7-5-1-2-6(8)4-3-5;2-1(3)4/h2*1-4,7-8H;(H2,2,3,4)
InChIKeyVTJNLFMMSDOJJW-UHFFFAOYSA-N
XLogP2.42
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.25
LogP ≤ 52.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(benzene-1,4-diol);carbonic acid;propane
CID 70469220
benzene-1,4-diol;bis(carbonochloridic acid)
CID 88626598
benzene-1,4-diol;carbamic acid
CID 158152403
4-hydroxy(11C)benzoic acid
CID 11275035
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;decahydrate
CID 140502755
benzene-1,4-diol;hydron
CID 137356428
argon;benzene-1,4-diol
CID 71441175
CID 158795306
CID 158795306
sodium;4-hydroxybenzoic acid;hydroxide
CID 161288203
formaldehyde;4-hydroxybenzoic acid
CID 68624082

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,4-diol);carbonic acid?
The IUPAC name of bis(benzene-1,4-diol);carbonic acid (CID 68999082) is bis(benzene-1,4-diol);carbonic acid.
What is the SMILES notation for bis(benzene-1,4-diol);carbonic acid?
The canonical SMILES for bis(benzene-1,4-diol);carbonic acid is O=C(O)O.Oc1ccc(O)cc1.Oc1ccc(O)cc1.
What is the InChIKey of bis(benzene-1,4-diol);carbonic acid?
The InChIKey is VTJNLFMMSDOJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O2.CH2O3/c2*7-5-1-2-6(8)4-3-5;2-1(3)4/h2*1-4,7-8H;(H2,2,3,4).
What are the key properties of bis(benzene-1,4-diol);carbonic acid?
bis(benzene-1,4-diol);carbonic acid has a molecular weight of 282.25 g/mol, XLogP of 2.42, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,4-diol);carbonic acid is sourced from PubChem (CID 68999082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).