ethyl butanoate;formic acid

C7H14O4 — CID 160963123

IUPACethyl butanoate;formic acid
SMILESCCCC(=O)OCC.O=CO
InChIInChI=1S/C6H12O2.CH2O2/c1-3-5-6(7)8-4-2;2-1-3/h3-5H2,1-2H3;1H,(H,2,3)
InChIKeySXGLGZIJVGHHCH-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.05
Rot. Bonds3

About ethyl butanoate;formic acid

ethyl butanoate;formic acid (PubChem CID 160963123) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is ethyl butanoate;formic acid.

Molecular Properties

Compound Nameethyl butanoate;formic acid
PubChem CID160963123
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Nameethyl butanoate;formic acid
SMILESCCCC(=O)OCC.O=CO
InChIInChI=1S/C6H12O2.CH2O2/c1-3-5-6(7)8-4-2;2-1-3/h3-5H2,1-2H3;1H,(H,2,3)
InChIKeySXGLGZIJVGHHCH-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.05
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

ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203
ethyl butanoate;N-ethylethanamine;hydrochloride
CID 175038746
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl butanoate;hexanal
CID 88606790
butan-1-ol;ethyl butanoate;methane
CID 159268978
ethenyl acetate;ethyl butanoate
CID 174534174
CID 88807470
CID 88807470
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;formic acid?
The IUPAC name of ethyl butanoate;formic acid (CID 160963123) is ethyl butanoate;formic acid.
What is the SMILES notation for ethyl butanoate;formic acid?
The canonical SMILES for ethyl butanoate;formic acid is CCCC(=O)OCC.O=CO.
What is the InChIKey of ethyl butanoate;formic acid?
The InChIKey is SXGLGZIJVGHHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.CH2O2/c1-3-5-6(7)8-4-2;2-1-3/h3-5H2,1-2H3;1H,(H,2,3).
What are the key properties of ethyl butanoate;formic acid?
ethyl butanoate;formic acid has a molecular weight of 162.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;formic acid is sourced from PubChem (CID 160963123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).