benzoic acid;ethyl formate;propanoic acid

C13H18O6 — CID 158740567

IUPACbenzoic acid;ethyl formate;propanoic acid
SMILESCCC(=O)O.CCOC=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4;1-2-3(4)5/h1-5H,(H,8,9);3H,2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyIMFYMTHRBNPIMP-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.05
Rot. Bonds4

About benzoic acid;ethyl formate;propanoic acid

benzoic acid;ethyl formate;propanoic acid (PubChem CID 158740567) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is benzoic acid;ethyl formate;propanoic acid.

Molecular Properties

Compound Namebenzoic acid;ethyl formate;propanoic acid
PubChem CID158740567
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namebenzoic acid;ethyl formate;propanoic acid
SMILESCCC(=O)O.CCOC=O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4;1-2-3(4)5/h1-5H,(H,8,9);3H,2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyIMFYMTHRBNPIMP-UHFFFAOYSA-N
XLogP2.05
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 benzoic acid;ethyl formate;propanoic acid?
The IUPAC name of benzoic acid;ethyl formate;propanoic acid (CID 158740567) is benzoic acid;ethyl formate;propanoic acid.
What is the SMILES notation for benzoic acid;ethyl formate;propanoic acid?
The canonical SMILES for benzoic acid;ethyl formate;propanoic acid is CCC(=O)O.CCOC=O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethyl formate;propanoic acid?
The InChIKey is IMFYMTHRBNPIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2C3H6O2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4;1-2-3(4)5/h1-5H,(H,8,9);3H,2H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of benzoic acid;ethyl formate;propanoic acid?
benzoic acid;ethyl formate;propanoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethyl formate;propanoic acid is sourced from PubChem (CID 158740567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).