ethyl acetate;octan-3-one

C12H24O3 — CID 138620784

IUPACethyl acetate;octan-3-one
SMILESCCCCCC(=O)CC.CCOC(C)=O
InChIInChI=1S/C8H16O.C4H8O2/c1-3-5-6-7-8(9)4-2;1-3-6-4(2)5/h3-7H2,1-2H3;3H2,1-2H3
InChIKeyZSYSQCFEIOKEQF-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.12
Rot. Bonds6

About ethyl acetate;octan-3-one

ethyl acetate;octan-3-one (PubChem CID 138620784) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl acetate;octan-3-one.

Molecular Properties

Compound Nameethyl acetate;octan-3-one
PubChem CID138620784
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameethyl acetate;octan-3-one
SMILESCCCCCC(=O)CC.CCOC(C)=O
InChIInChI=1S/C8H16O.C4H8O2/c1-3-5-6-7-8(9)4-2;1-3-6-4(2)5/h3-7H2,1-2H3;3H2,1-2H3
InChIKeyZSYSQCFEIOKEQF-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874
ethyl acetate;decakis(hexane)
CID 173035239
ethyl acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
diethyl oxalate;heptan-3-one
CID 174811916
hexakis(dichloromethane);ethyl acetate;bis(hexane)
CID 173231857
ethanol;ethyl acetate;hexane;hydrate
CID 161182813
tetracosane-3,13-dione
CID 143607999
decan-3-one;hydrochloride
CID 22446547
butyl hexanoate;ethyl acetate
CID 160874959

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;octan-3-one?
The IUPAC name of ethyl acetate;octan-3-one (CID 138620784) is ethyl acetate;octan-3-one.
What is the SMILES notation for ethyl acetate;octan-3-one?
The canonical SMILES for ethyl acetate;octan-3-one is CCCCCC(=O)CC.CCOC(C)=O.
What is the InChIKey of ethyl acetate;octan-3-one?
The InChIKey is ZSYSQCFEIOKEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C4H8O2/c1-3-5-6-7-8(9)4-2;1-3-6-4(2)5/h3-7H2,1-2H3;3H2,1-2H3.
What are the key properties of ethyl acetate;octan-3-one?
ethyl acetate;octan-3-one has a molecular weight of 216.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;octan-3-one is sourced from PubChem (CID 138620784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).