ethyl butanoate;hexanal

C12H24O3 — CID 88606790

IUPACethyl butanoate;hexanal
SMILESCCCC(=O)OCC.CCCCCC=O
InChIInChI=1S/C6H12O2.C6H12O/c1-3-5-6(7)8-4-2;1-2-3-4-5-6-7/h3-5H2,1-2H3;6H,2-5H2,1H3
InChIKeyWDQJCPCIOWZEST-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.12
Rot. Bonds7

About ethyl butanoate;hexanal

ethyl butanoate;hexanal (PubChem CID 88606790) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl butanoate;hexanal.

Molecular Properties

Compound Nameethyl butanoate;hexanal
PubChem CID88606790
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl butanoate;hexanal
SMILESCCCC(=O)OCC.CCCCCC=O
InChIInChI=1S/C6H12O2.C6H12O/c1-3-5-6(7)8-4-2;1-2-3-4-5-6-7/h3-5H2,1-2H3;6H,2-5H2,1H3
InChIKeyWDQJCPCIOWZEST-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxopentyl butanoate
CID 54119042
ethyl 20-oxoicosanoate;methanol
CID 177225570
butanal;butanoic acid;ethyl butanoate;ethyl octanoate;octanoic acid
CID 158856590
ethyl butanoate;formic acid
CID 160963123
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
5-oxopentyl pentanoate
CID 172587572
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954

Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;hexanal?
The IUPAC name of ethyl butanoate;hexanal (CID 88606790) is ethyl butanoate;hexanal.
What is the SMILES notation for ethyl butanoate;hexanal?
The canonical SMILES for ethyl butanoate;hexanal is CCCC(=O)OCC.CCCCCC=O.
What is the InChIKey of ethyl butanoate;hexanal?
The InChIKey is WDQJCPCIOWZEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H12O/c1-3-5-6(7)8-4-2;1-2-3-4-5-6-7/h3-5H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of ethyl butanoate;hexanal?
ethyl butanoate;hexanal has a molecular weight of 216.32 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;hexanal is sourced from PubChem (CID 88606790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).