acetic acid;ethyl formate;toluene

C12H18O4 — CID 160542661

IUPACacetic acid;ethyl formate;toluene
SMILESCC(=O)O.CCOC=O.Cc1ccccc1
InChIInChI=1S/C7H8.C3H6O2.C2H4O2/c1-7-5-3-2-4-6-7;1-2-5-3-4;1-2(3)4/h2-6H,1H3;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyQWZNSROOIPRDOF-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.27
Rot. Bonds2

About acetic acid;ethyl formate;toluene

acetic acid;ethyl formate;toluene (PubChem CID 160542661) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is acetic acid;ethyl formate;toluene.

Molecular Properties

Compound Nameacetic acid;ethyl formate;toluene
PubChem CID160542661
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameacetic acid;ethyl formate;toluene
SMILESCC(=O)O.CCOC=O.Cc1ccccc1
InChIInChI=1S/C7H8.C3H6O2.C2H4O2/c1-7-5-3-2-4-6-7;1-2-5-3-4;1-2(3)4/h2-6H,1H3;3H,2H2,1H3;1H3,(H,3,4)
InChIKeyQWZNSROOIPRDOF-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl formate;toluene?
The IUPAC name of acetic acid;ethyl formate;toluene (CID 160542661) is acetic acid;ethyl formate;toluene.
What is the SMILES notation for acetic acid;ethyl formate;toluene?
The canonical SMILES for acetic acid;ethyl formate;toluene is CC(=O)O.CCOC=O.Cc1ccccc1.
What is the InChIKey of acetic acid;ethyl formate;toluene?
The InChIKey is QWZNSROOIPRDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C3H6O2.C2H4O2/c1-7-5-3-2-4-6-7;1-2-5-3-4;1-2(3)4/h2-6H,1H3;3H,2H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl formate;toluene?
acetic acid;ethyl formate;toluene has a molecular weight of 226.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl formate;toluene is sourced from PubChem (CID 160542661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).