benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol

C12H22O6 — CID 174897598

IUPACbenzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol
SMILESCC(O)C(C)O.OCCO.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C4H10O2.C2H6O2/c7-5-1-2-6(8)4-3-5;1-3(5)4(2)6;3-1-2-4/h1-4,7-8H;3-6H,1-2H3;3-4H,1-2H2
InChIKeyMCMZYTGAVRAOIB-UHFFFAOYSA-N
MW262.30 g/mol
LogP-0.18
Rot. Bonds2

About benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol

benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol (PubChem CID 174897598) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol.

Molecular Properties

Compound Namebenzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol
PubChem CID174897598
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namebenzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol
SMILESCC(O)C(C)O.OCCO.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C4H10O2.C2H6O2/c7-5-1-2-6(8)4-3-5;1-3(5)4(2)6;3-1-2-4/h1-4,7-8H;3-6H,1-2H3;3-4H,1-2H2
InChIKeyMCMZYTGAVRAOIB-UHFFFAOYSA-N
XLogP-0.18
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-amino-2-hydroxypropyl]phenol
CID 130840642
4-(3-methylbut-1-enyl)phenol
CID 57250794
ethane-1,2-diol;4-(4-hydroxyphenoxy)phenol
CID 68628937
butane-2,3-diol;2-phenylethanol
CID 175116943
(1R)-1-(4-hydroxyphenyl)butane-1,4-diol
CID 23836266
4-[(1S,2S)-2-amino-1-hydroxypropyl]phenol;hydrochloride
CID 90673533
2-methylpropan-1-ol;phenol
CID 158335156
4-methylphenol;2-methylpropane
CID 91606636
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
3-methylbutan-1-ol;phenol;ytterbium
CID 139987500
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
butane-1,3-diol;methyl 4-hydroxybenzoate
CID 160570967

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol?
The IUPAC name of benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol (CID 174897598) is benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol.
What is the SMILES notation for benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol?
The canonical SMILES for benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol is CC(O)C(C)O.OCCO.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol?
The InChIKey is MCMZYTGAVRAOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C4H10O2.C2H6O2/c7-5-1-2-6(8)4-3-5;1-3(5)4(2)6;3-1-2-4/h1-4,7-8H;3-6H,1-2H3;3-4H,1-2H2.
What are the key properties of benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol?
benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol has a molecular weight of 262.30 g/mol, XLogP of -0.18, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;butane-2,3-diol;ethane-1,2-diol is sourced from PubChem (CID 174897598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).