benzene-1,4-diol;1,3-dihydroxypropan-2-one

C9H12O5 — CID 19905929

IUPACbenzene-1,4-diol;1,3-dihydroxypropan-2-one
SMILESO=C(CO)CO.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C3H6O3/c7-5-1-2-6(8)4-3-5;4-1-3(6)2-5/h1-4,7-8H;4-5H,1-2H2
InChIKeyGULXOTYNYONBDX-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.36
Rot. Bonds2

About benzene-1,4-diol;1,3-dihydroxypropan-2-one

benzene-1,4-diol;1,3-dihydroxypropan-2-one (PubChem CID 19905929) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is benzene-1,4-diol;1,3-dihydroxypropan-2-one.

Molecular Properties

Compound Namebenzene-1,4-diol;1,3-dihydroxypropan-2-one
PubChem CID19905929
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namebenzene-1,4-diol;1,3-dihydroxypropan-2-one
SMILESO=C(CO)CO.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C3H6O3/c7-5-1-2-6(8)4-3-5;4-1-3(6)2-5/h1-4,7-8H;4-5H,1-2H2
InChIKeyGULXOTYNYONBDX-UHFFFAOYSA-N
XLogP-0.36
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
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
CID 68999082
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
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
benzene-1,4-diol;pentane-2,4-dione
CID 66906799
benzene-1,4-diol;hydron
CID 137356428
argon;benzene-1,4-diol
CID 71441175
CID 158795306
CID 158795306
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
1-(2,4-dihydroxyphenyl)-2-hydroxyethanone
CID 11715230
calcium;benzene-1,4-diol;hydride
CID 173044185

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;1,3-dihydroxypropan-2-one?
The IUPAC name of benzene-1,4-diol;1,3-dihydroxypropan-2-one (CID 19905929) is benzene-1,4-diol;1,3-dihydroxypropan-2-one.
What is the SMILES notation for benzene-1,4-diol;1,3-dihydroxypropan-2-one?
The canonical SMILES for benzene-1,4-diol;1,3-dihydroxypropan-2-one is O=C(CO)CO.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;1,3-dihydroxypropan-2-one?
The InChIKey is GULXOTYNYONBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C3H6O3/c7-5-1-2-6(8)4-3-5;4-1-3(6)2-5/h1-4,7-8H;4-5H,1-2H2.
What are the key properties of benzene-1,4-diol;1,3-dihydroxypropan-2-one?
benzene-1,4-diol;1,3-dihydroxypropan-2-one has a molecular weight of 200.19 g/mol, XLogP of -0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;1,3-dihydroxypropan-2-one is sourced from PubChem (CID 19905929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).