diethyl oxalate;heptan-3-one

C13H24O5 — CID 174811916

IUPACdiethyl oxalate;heptan-3-one
SMILESCCCCC(=O)CC.CCOC(=O)C(=O)OCC
InChIInChI=1S/C7H14O.C6H10O4/c1-3-5-6-7(8)4-2;1-3-9-5(7)6(8)10-4-2/h3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyHYEVDQOWOKWPDG-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.27
Rot. Bonds6

About diethyl oxalate;heptan-3-one

diethyl oxalate;heptan-3-one (PubChem CID 174811916) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is diethyl oxalate;heptan-3-one.

Molecular Properties

Compound Namediethyl oxalate;heptan-3-one
PubChem CID174811916
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namediethyl oxalate;heptan-3-one
SMILESCCCCC(=O)CC.CCOC(=O)C(=O)OCC
InChIInChI=1S/C7H14O.C6H10O4/c1-3-5-6-7(8)4-2;1-3-9-5(7)6(8)10-4-2/h3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyHYEVDQOWOKWPDG-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl acetate;octan-3-one
CID 138620784
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
ethyl 3-oxoheptanoate
CID 559036
CID 159370772
CID 159370772
ethyl 2-propan-2-ylidenehexanoate
CID 12572598
tetracosane-3,13-dione
CID 143607999
decan-3-one;hydrochloride
CID 22446547
ethyl 2-oxoheptanoate
CID 11745091
decan-4-one;heptan-3-one
CID 158463149
heptadecane-3,7,11,15-tetrone
CID 160942813
N-methylmethanamine;octan-3-one
CID 174828538
hexadecane-3,6-dione
CID 154449726

Frequently Asked Questions

What is the IUPAC name of diethyl oxalate;heptan-3-one?
The IUPAC name of diethyl oxalate;heptan-3-one (CID 174811916) is diethyl oxalate;heptan-3-one.
What is the SMILES notation for diethyl oxalate;heptan-3-one?
The canonical SMILES for diethyl oxalate;heptan-3-one is CCCCC(=O)CC.CCOC(=O)C(=O)OCC.
What is the InChIKey of diethyl oxalate;heptan-3-one?
The InChIKey is HYEVDQOWOKWPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C6H10O4/c1-3-5-6-7(8)4-2;1-3-9-5(7)6(8)10-4-2/h3-6H2,1-2H3;3-4H2,1-2H3.
What are the key properties of diethyl oxalate;heptan-3-one?
diethyl oxalate;heptan-3-one has a molecular weight of 260.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxalate;heptan-3-one is sourced from PubChem (CID 174811916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).