acetic acid;benzene-1,3,5-triol

C12H18O9 — CID 53443381

IUPACacetic acid;benzene-1,3,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O3.3C2H4O2/c7-4-1-5(8)3-6(9)2-4;3*1-2(3)4/h1-3,7-9H;3*1H3,(H,3,4)
InChIKeyROZSBAVKKHNFJB-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.08
Rot. Bonds

About acetic acid;benzene-1,3,5-triol

acetic acid;benzene-1,3,5-triol (PubChem CID 53443381) has the molecular formula C12H18O9 and a molecular weight of 306.27 g/mol. Its IUPAC name is acetic acid;benzene-1,3,5-triol.

Molecular Properties

Compound Nameacetic acid;benzene-1,3,5-triol
PubChem CID53443381
Molecular FormulaC12H18O9
Molecular Weight306.27 g/mol
Exact Mass306.10
IUPAC Nameacetic acid;benzene-1,3,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O3.3C2H4O2/c7-4-1-5(8)3-6(9)2-4;3*1-2(3)4/h1-3,7-9H;3*1H3,(H,3,4)
InChIKeyROZSBAVKKHNFJB-UHFFFAOYSA-N
XLogP1.08
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene-1,3,5-triol?
The IUPAC name of acetic acid;benzene-1,3,5-triol (CID 53443381) is acetic acid;benzene-1,3,5-triol.
What is the SMILES notation for acetic acid;benzene-1,3,5-triol?
The canonical SMILES for acetic acid;benzene-1,3,5-triol is CC(=O)O.CC(=O)O.CC(=O)O.Oc1cc(O)cc(O)c1.
What is the InChIKey of acetic acid;benzene-1,3,5-triol?
The InChIKey is ROZSBAVKKHNFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.3C2H4O2/c7-4-1-5(8)3-6(9)2-4;3*1-2(3)4/h1-3,7-9H;3*1H3,(H,3,4).
What are the key properties of acetic acid;benzene-1,3,5-triol?
acetic acid;benzene-1,3,5-triol has a molecular weight of 306.27 g/mol, XLogP of 1.08, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene-1,3,5-triol is sourced from PubChem (CID 53443381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).