bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol

C16H18O10 — CID 68729740

IUPACbis(3,5-dihydroxybenzoic acid);ethane-1,2-diol
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)cc(O)c1.OCCO
InChIInChI=1S/2C7H6O4.C2H6O2/c2*8-5-1-4(7(10)11)2-6(9)3-5;3-1-2-4/h2*1-3,8-9H,(H,10,11);3-4H,1-2H2
InChIKeyLLSDWIJEZFSFEN-UHFFFAOYSA-N
MW370.31 g/mol
LogP0.56
Rot. Bonds3

About bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol

bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol (PubChem CID 68729740) has the molecular formula C16H18O10 and a molecular weight of 370.31 g/mol. Its IUPAC name is bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol.

Molecular Properties

Compound Namebis(3,5-dihydroxybenzoic acid);ethane-1,2-diol
PubChem CID68729740
Molecular FormulaC16H18O10
Molecular Weight370.31 g/mol
Exact Mass370.09
IUPAC Namebis(3,5-dihydroxybenzoic acid);ethane-1,2-diol
SMILESO=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)cc(O)c1.OCCO
InChIInChI=1S/2C7H6O4.C2H6O2/c2*8-5-1-4(7(10)11)2-6(9)3-5;3-1-2-4/h2*1-3,8-9H,(H,10,11);3-4H,1-2H2
InChIKeyLLSDWIJEZFSFEN-UHFFFAOYSA-N
XLogP0.56
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.31
LogP ≤ 50.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-dihydroxybenzoic acid
CID 66745884
3-hydroxy-5-(2-hydroxyethoxycarbonyl)benzoic acid
CID 126612228
benzene-1,3,5-triol;benzoic acid
CID 71381756
butane-1,4-diol;3,4,5-trihydroxybenzoic acid
CID 20505808
3-amino-5-hydroxybenzoic acid;fluoromethane
CID 143667983
3-hydroxy-5-sulfobenzoic acid;dihydrate
CID 133109316
CID 159629695
CID 159629695
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
3-[ethyl(methyl)amino]-5-hydroxybenzoic acid
CID 54216007

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol?
The IUPAC name of bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol (CID 68729740) is bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol.
What is the SMILES notation for bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol?
The canonical SMILES for bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol is O=C(O)c1cc(O)cc(O)c1.O=C(O)c1cc(O)cc(O)c1.OCCO.
What is the InChIKey of bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol?
The InChIKey is LLSDWIJEZFSFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O4.C2H6O2/c2*8-5-1-4(7(10)11)2-6(9)3-5;3-1-2-4/h2*1-3,8-9H,(H,10,11);3-4H,1-2H2.
What are the key properties of bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol?
bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol has a molecular weight of 370.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dihydroxybenzoic acid);ethane-1,2-diol is sourced from PubChem (CID 68729740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).