butane-2,2-diol;3-methylbenzene-1,2-diol

C11H18O4 — CID 174976791

IUPACbutane-2,2-diol;3-methylbenzene-1,2-diol
SMILESCCC(C)(O)O.Cc1cccc(O)c1O
InChIInChI=1S/C7H8O2.C4H10O2/c1-5-3-2-4-6(8)7(5)9;1-3-4(2,5)6/h2-4,8-9H,1H3;5-6H,3H2,1-2H3
InChIKeyJRXRBYFJDZVVLC-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.50
Rot. Bonds1

About butane-2,2-diol;3-methylbenzene-1,2-diol

butane-2,2-diol;3-methylbenzene-1,2-diol (PubChem CID 174976791) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is butane-2,2-diol;3-methylbenzene-1,2-diol.

Molecular Properties

Compound Namebutane-2,2-diol;3-methylbenzene-1,2-diol
PubChem CID174976791
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namebutane-2,2-diol;3-methylbenzene-1,2-diol
SMILESCCC(C)(O)O.Cc1cccc(O)c1O
InChIInChI=1S/C7H8O2.C4H10O2/c1-5-3-2-4-6(8)7(5)9;1-3-4(2,5)6/h2-4,8-9H,1H3;5-6H,3H2,1-2H3
InChIKeyJRXRBYFJDZVVLC-UHFFFAOYSA-N
XLogP1.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methylbenzene-1,2-diol
CID 135381405
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
sodium;3-methylbenzene-1,2-diol;chloride
CID 174915760
3-methylbenzene-1,2-diol;oxalic acid
CID 174606670
2-(2,2-dimethylpropyl)-6-methylphenol
CID 22013258
butane;2,6-dimethylphenol;ethane
CID 143018459
benzene-1,2,3-triol;1,2-xylene
CID 175355365
2-tert-butyl-6-methylphenol
CID 16678
2-butyl-3-methylphenol
CID 174788119
2-tert-butyl-6-methylphenol;methane
CID 159779150
2,6-dimethylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 141474948
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527

Frequently Asked Questions

What is the IUPAC name of butane-2,2-diol;3-methylbenzene-1,2-diol?
The IUPAC name of butane-2,2-diol;3-methylbenzene-1,2-diol (CID 174976791) is butane-2,2-diol;3-methylbenzene-1,2-diol.
What is the SMILES notation for butane-2,2-diol;3-methylbenzene-1,2-diol?
The canonical SMILES for butane-2,2-diol;3-methylbenzene-1,2-diol is CCC(C)(O)O.Cc1cccc(O)c1O.
What is the InChIKey of butane-2,2-diol;3-methylbenzene-1,2-diol?
The InChIKey is JRXRBYFJDZVVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C4H10O2/c1-5-3-2-4-6(8)7(5)9;1-3-4(2,5)6/h2-4,8-9H,1H3;5-6H,3H2,1-2H3.
What are the key properties of butane-2,2-diol;3-methylbenzene-1,2-diol?
butane-2,2-diol;3-methylbenzene-1,2-diol has a molecular weight of 214.26 g/mol, XLogP of 1.50, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,2-diol;3-methylbenzene-1,2-diol is sourced from PubChem (CID 174976791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).