diethyl 4-acetylheptanedioate

C13H22O5 — CID 15669145

IUPACdiethyl 4-acetylheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)C(C)=O
InChIInChI=1S/C13H22O5/c1-4-17-12(15)8-6-11(10(3)14)7-9-13(16)18-5-2/h11H,4-9H2,1-3H3
InChIKeyLQJPJGVEBPTSSB-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.88
Rot. Bonds9

About diethyl 4-acetylheptanedioate

diethyl 4-acetylheptanedioate (PubChem CID 15669145) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 4-acetylheptanedioate.

Molecular Properties

Compound Namediethyl 4-acetylheptanedioate
PubChem CID15669145
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 4-acetylheptanedioate
SMILESCCOC(=O)CCC(CCC(=O)OCC)C(C)=O
InChIInChI=1S/C13H22O5/c1-4-17-12(15)8-6-11(10(3)14)7-9-13(16)18-5-2/h11H,4-9H2,1-3H3
InChIKeyLQJPJGVEBPTSSB-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl 4-acetyl-6-methyl-6-nitroheptanoate
CID 159715887
ethyl 4-methylperoxycarbonylhexanoate
CID 175394453
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-iodoheptanedioate
CID 102577942
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 4,5-dimethylnonanoate
CID 91431397
diethyl 2-(ethylsulfanylmethyl)pentanedioate
CID 121014042
ethyl 4-amino-5-fluoropentanoate
CID 13477556
diethyl 4-(methylamino)heptanedioate
CID 88543894
ethyl 6-acetyloxy-5-methylheptanoate
CID 91156988

Frequently Asked Questions

What is the IUPAC name of diethyl 4-acetylheptanedioate?
The IUPAC name of diethyl 4-acetylheptanedioate (CID 15669145) is diethyl 4-acetylheptanedioate.
What is the SMILES notation for diethyl 4-acetylheptanedioate?
The canonical SMILES for diethyl 4-acetylheptanedioate is CCOC(=O)CCC(CCC(=O)OCC)C(C)=O.
What is the InChIKey of diethyl 4-acetylheptanedioate?
The InChIKey is LQJPJGVEBPTSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-17-12(15)8-6-11(10(3)14)7-9-13(16)18-5-2/h11H,4-9H2,1-3H3.
What are the key properties of diethyl 4-acetylheptanedioate?
diethyl 4-acetylheptanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-acetylheptanedioate is sourced from PubChem (CID 15669145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).