benzene;benzoic acid;formic acid;hydrate

C20H22O5 — CID 141387822

IUPACbenzene;benzoic acid;formic acid;hydrate
SMILESO.O=C(O)c1ccccc1.O=CO.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H6O2.2C6H6.CH2O2.H2O/c8-7(9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;2-1-3;/h1-5H,(H,8,9);2*1-6H;1H,(H,2,3);1H2
InChIKeyCFKJTBZKRNPCGA-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.63
Rot. Bonds1

About benzene;benzoic acid;formic acid;hydrate

benzene;benzoic acid;formic acid;hydrate (PubChem CID 141387822) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is benzene;benzoic acid;formic acid;hydrate.

Molecular Properties

Compound Namebenzene;benzoic acid;formic acid;hydrate
PubChem CID141387822
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namebenzene;benzoic acid;formic acid;hydrate
SMILESO.O=C(O)c1ccccc1.O=CO.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H6O2.2C6H6.CH2O2.H2O/c8-7(9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;2-1-3;/h1-5H,(H,8,9);2*1-6H;1H,(H,2,3);1H2
InChIKeyCFKJTBZKRNPCGA-UHFFFAOYSA-N
XLogP3.63
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;formic acid
CID 175360098
benzoic acid;formic acid
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CID 141485306
benzene-1,2,4,5-tetrol;benzoic acid;formic acid
CID 173061475
benzoic acid;trihydrate;dihydrochloride
CID 141054902
benzoic acid;copper;dihydrate
CID 91886363
benzoic acid;zinc;hydrate
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benzoic acid;titanium;dihydrate
CID 173067464
benzoic acid;copper;hydrate
CID 174832637
benzoic acid;formamide
CID 23295678
acetaldehyde;benzoic acid
CID 142179743

Frequently Asked Questions

What is the IUPAC name of benzene;benzoic acid;formic acid;hydrate?
The IUPAC name of benzene;benzoic acid;formic acid;hydrate (CID 141387822) is benzene;benzoic acid;formic acid;hydrate.
What is the SMILES notation for benzene;benzoic acid;formic acid;hydrate?
The canonical SMILES for benzene;benzoic acid;formic acid;hydrate is O.O=C(O)c1ccccc1.O=CO.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzoic acid;formic acid;hydrate?
The InChIKey is CFKJTBZKRNPCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2C6H6.CH2O2.H2O/c8-7(9)6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;2-1-3;/h1-5H,(H,8,9);2*1-6H;1H,(H,2,3);1H2.
What are the key properties of benzene;benzoic acid;formic acid;hydrate?
benzene;benzoic acid;formic acid;hydrate has a molecular weight of 342.39 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzoic acid;formic acid;hydrate is sourced from PubChem (CID 141387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).