benzene-1,3-diol;propane-1,2-diol

C9H14O4 — CID 158855100

IUPACbenzene-1,3-diol;propane-1,2-diol
SMILESCC(O)CO.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C3H8O2/c7-5-2-1-3-6(8)4-5;1-3(5)2-4/h1-4,7-8H;3-5H,2H2,1H3
InChIKeyIZYHSZWZESMMDD-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.46
Rot. Bonds1

About benzene-1,3-diol;propane-1,2-diol

benzene-1,3-diol;propane-1,2-diol (PubChem CID 158855100) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is benzene-1,3-diol;propane-1,2-diol.

Molecular Properties

Compound Namebenzene-1,3-diol;propane-1,2-diol
PubChem CID158855100
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namebenzene-1,3-diol;propane-1,2-diol
SMILESCC(O)CO.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C3H8O2/c7-5-2-1-3-6(8)4-5;1-3(5)2-4/h1-4,7-8H;3-5H,2H2,1H3
InChIKeyIZYHSZWZESMMDD-UHFFFAOYSA-N
XLogP0.46
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

azane;benzene-1,3-diol;propane-1,2,3-triol;hydrofluoride
CID 174538918
tetrakis(benzene-1,3-diol);2,4-dimethylpentane;propane
CID 157137279
phenol;propane-1,2-diol;prop-1-ene
CID 174392843
bis(benzene-1,3-diol);methane
CID 70633400
bis(benzene-1,3-diol);hydrate
CID 174320343
benzene-1,3-diol;tris(yttrium)
CID 23386139
benzene-1,3-diol;bis(rutherfordium)
CID 140661178
3-(2-hydroxypropylsulfanyl)phenol
CID 104590031
3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
CID 142337153
tetrakis(benzene-1,3-diol);2,3-dimethylpentane;propane
CID 159730044
3-(2-hydroxypropoxy)phenol;2-methylpropane
CID 144531306
3-[[(2R)-1-hydroxypropan-2-yl]amino]phenol;hydrochloride
CID 77230473

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;propane-1,2-diol?
The IUPAC name of benzene-1,3-diol;propane-1,2-diol (CID 158855100) is benzene-1,3-diol;propane-1,2-diol.
What is the SMILES notation for benzene-1,3-diol;propane-1,2-diol?
The canonical SMILES for benzene-1,3-diol;propane-1,2-diol is CC(O)CO.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;propane-1,2-diol?
The InChIKey is IZYHSZWZESMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C3H8O2/c7-5-2-1-3-6(8)4-5;1-3(5)2-4/h1-4,7-8H;3-5H,2H2,1H3.
What are the key properties of benzene-1,3-diol;propane-1,2-diol?
benzene-1,3-diol;propane-1,2-diol has a molecular weight of 186.21 g/mol, XLogP of 0.46, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;propane-1,2-diol is sourced from PubChem (CID 158855100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).