acetic acid;benzoic acid;propanoic acid;hydrochloride

C21H27ClO10 — CID 70477052

IUPACacetic acid;benzoic acid;propanoic acid;hydrochloride
SMILESCC(=O)O.CC(=O)O.CCC(=O)O.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C3H6O2.2C2H4O2.ClH/c2*8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;2*1-2(3)4;/h2*1-5H,(H,8,9);2H2,1H3,(H,4,5);2*1H3,(H,3,4);1H
InChIKeyWWQSXHYSHHBSAG-UHFFFAOYSA-N
MW474.89 g/mol
LogP3.85
Rot. Bonds3

About acetic acid;benzoic acid;propanoic acid;hydrochloride

acetic acid;benzoic acid;propanoic acid;hydrochloride (PubChem CID 70477052) has the molecular formula C21H27ClO10 and a molecular weight of 474.89 g/mol. Its IUPAC name is acetic acid;benzoic acid;propanoic acid;hydrochloride.

Molecular Properties

Compound Nameacetic acid;benzoic acid;propanoic acid;hydrochloride
PubChem CID70477052
Molecular FormulaC21H27ClO10
Molecular Weight474.89 g/mol
Exact Mass474.13
IUPAC Nameacetic acid;benzoic acid;propanoic acid;hydrochloride
SMILESCC(=O)O.CC(=O)O.CCC(=O)O.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C3H6O2.2C2H4O2.ClH/c2*8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;2*1-2(3)4;/h2*1-5H,(H,8,9);2H2,1H3,(H,4,5);2*1H3,(H,3,4);1H
InChIKeyWWQSXHYSHHBSAG-UHFFFAOYSA-N
XLogP3.85
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzoic acid;propanoic acid;hydrochloride?
The IUPAC name of acetic acid;benzoic acid;propanoic acid;hydrochloride (CID 70477052) is acetic acid;benzoic acid;propanoic acid;hydrochloride.
What is the SMILES notation for acetic acid;benzoic acid;propanoic acid;hydrochloride?
The canonical SMILES for acetic acid;benzoic acid;propanoic acid;hydrochloride is CC(=O)O.CC(=O)O.CCC(=O)O.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of acetic acid;benzoic acid;propanoic acid;hydrochloride?
The InChIKey is WWQSXHYSHHBSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C3H6O2.2C2H4O2.ClH/c2*8-7(9)6-4-2-1-3-5-6;1-2-3(4)5;2*1-2(3)4;/h2*1-5H,(H,8,9);2H2,1H3,(H,4,5);2*1H3,(H,3,4);1H.
What are the key properties of acetic acid;benzoic acid;propanoic acid;hydrochloride?
acetic acid;benzoic acid;propanoic acid;hydrochloride has a molecular weight of 474.89 g/mol, XLogP of 3.85, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzoic acid;propanoic acid;hydrochloride is sourced from PubChem (CID 70477052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).