acetic acid;benzoic acid;ethane-1,2-diol

C11H16O6 — CID 68854704

IUPACacetic acid;benzoic acid;ethane-1,2-diol
SMILESCC(=O)O.O=C(O)c1ccccc1.OCCO
InChIInChI=1S/C7H6O2.C2H4O2.C2H6O2/c8-7(9)6-4-2-1-3-5-6;1-2(3)4;3-1-2-4/h1-5H,(H,8,9);1H3,(H,3,4);3-4H,1-2H2
InChIKeyFIHFREVVYYFRAU-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.45
Rot. Bonds2

About acetic acid;benzoic acid;ethane-1,2-diol

acetic acid;benzoic acid;ethane-1,2-diol (PubChem CID 68854704) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is acetic acid;benzoic acid;ethane-1,2-diol.

Molecular Properties

Compound Nameacetic acid;benzoic acid;ethane-1,2-diol
PubChem CID68854704
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameacetic acid;benzoic acid;ethane-1,2-diol
SMILESCC(=O)O.O=C(O)c1ccccc1.OCCO
InChIInChI=1S/C7H6O2.C2H4O2.C2H6O2/c8-7(9)6-4-2-1-3-5-6;1-2(3)4;3-1-2-4/h1-5H,(H,8,9);1H3,(H,3,4);3-4H,1-2H2
InChIKeyFIHFREVVYYFRAU-UHFFFAOYSA-N
XLogP0.45
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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benzoic acid;2-chloroethanol
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benzoic acid;methanamine
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Benzoic acid--(dimethylsilyl)methanol (1/1)
CID 86245647
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
benzoic acid;zirconium
CID 173089080
acetic acid;terephthalic acid
CID 158530154
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;λ2-plumbane
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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzoic acid;ethane-1,2-diol?
The IUPAC name of acetic acid;benzoic acid;ethane-1,2-diol (CID 68854704) is acetic acid;benzoic acid;ethane-1,2-diol.
What is the SMILES notation for acetic acid;benzoic acid;ethane-1,2-diol?
The canonical SMILES for acetic acid;benzoic acid;ethane-1,2-diol is CC(=O)O.O=C(O)c1ccccc1.OCCO.
What is the InChIKey of acetic acid;benzoic acid;ethane-1,2-diol?
The InChIKey is FIHFREVVYYFRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C2H4O2.C2H6O2/c8-7(9)6-4-2-1-3-5-6;1-2(3)4;3-1-2-4/h1-5H,(H,8,9);1H3,(H,3,4);3-4H,1-2H2.
What are the key properties of acetic acid;benzoic acid;ethane-1,2-diol?
acetic acid;benzoic acid;ethane-1,2-diol has a molecular weight of 244.24 g/mol, XLogP of 0.45, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzoic acid;ethane-1,2-diol is sourced from PubChem (CID 68854704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).