benzene-1,2,3,4-tetrol;butan-2-one

C10H14O5 — CID 174644539

IUPACbenzene-1,2,3,4-tetrol;butan-2-one
SMILESCCC(C)=O.Oc1ccc(O)c(O)c1O
InChIInChI=1S/C6H6O4.C4H8O/c7-3-1-2-4(8)6(10)5(3)9;1-3-4(2)5/h1-2,7-10H;3H2,1-2H3
InChIKeySEMXARCPPIDSMB-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.49
Rot. Bonds1

About benzene-1,2,3,4-tetrol;butan-2-one

benzene-1,2,3,4-tetrol;butan-2-one (PubChem CID 174644539) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is benzene-1,2,3,4-tetrol;butan-2-one.

Molecular Properties

Compound Namebenzene-1,2,3,4-tetrol;butan-2-one
PubChem CID174644539
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namebenzene-1,2,3,4-tetrol;butan-2-one
SMILESCCC(C)=O.Oc1ccc(O)c(O)c1O
InChIInChI=1S/C6H6O4.C4H8O/c7-3-1-2-4(8)6(10)5(3)9;1-3-4(2)5/h1-2,7-10H;3H2,1-2H3
InChIKeySEMXARCPPIDSMB-UHFFFAOYSA-N
XLogP1.49
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,3,4-tetrol;methanol
CID 174976921
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
N-[(2,3,4-trihydroxyphenyl)methyl]acetamide
CID 160759755
4-ethyl-3-iodobenzene-1,2-diol
CID 118010885
calcium;butan-2-one;carbonate
CID 174893023
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231
4-(2,4,5-triethylphenyl)benzene-1,2,3-triol
CID 101303385
3-(chloromethyl)-4-ethylbenzene-1,2-diol
CID 154435867

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3,4-tetrol;butan-2-one?
The IUPAC name of benzene-1,2,3,4-tetrol;butan-2-one (CID 174644539) is benzene-1,2,3,4-tetrol;butan-2-one.
What is the SMILES notation for benzene-1,2,3,4-tetrol;butan-2-one?
The canonical SMILES for benzene-1,2,3,4-tetrol;butan-2-one is CCC(C)=O.Oc1ccc(O)c(O)c1O.
What is the InChIKey of benzene-1,2,3,4-tetrol;butan-2-one?
The InChIKey is SEMXARCPPIDSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4.C4H8O/c7-3-1-2-4(8)6(10)5(3)9;1-3-4(2)5/h1-2,7-10H;3H2,1-2H3.
What are the key properties of benzene-1,2,3,4-tetrol;butan-2-one?
benzene-1,2,3,4-tetrol;butan-2-one has a molecular weight of 214.22 g/mol, XLogP of 1.49, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3,4-tetrol;butan-2-one is sourced from PubChem (CID 174644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).