diethyl 2-(3-oxooctan-2-yl)propanedioate

C15H26O5 — CID 45382064

IUPACdiethyl 2-(3-oxooctan-2-yl)propanedioate
SMILESCCCCCC(=O)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-5-8-9-10-12(16)11(4)13(14(17)19-6-2)15(18)20-7-3/h11,13H,5-10H2,1-4H3
InChIKeyPHYNWSLASVOWSJ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.51
Rot. Bonds10

About diethyl 2-(3-oxooctan-2-yl)propanedioate

diethyl 2-(3-oxooctan-2-yl)propanedioate (PubChem CID 45382064) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is diethyl 2-(3-oxooctan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-oxooctan-2-yl)propanedioate
PubChem CID45382064
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namediethyl 2-(3-oxooctan-2-yl)propanedioate
SMILESCCCCCC(=O)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-5-8-9-10-12(16)11(4)13(14(17)19-6-2)15(18)20-7-3/h11,13H,5-10H2,1-4H3
InChIKeyPHYNWSLASVOWSJ-UHFFFAOYSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Diethyl hexylmalonate
CID 79385
Diethyl pentylmalonate
CID 80167
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
Diethyl tetradecylpropanedioate
CID 252353
Ethyl 3-cyclohexyl-3-oxopropanoate
CID 266327
1,3-Diethyl 2-cyclopentylpropanedioate
CID 249269
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Ethyl 2-oxocyclooctane-1-carboxylate
CID 227421

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-oxooctan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-oxooctan-2-yl)propanedioate (CID 45382064) is diethyl 2-(3-oxooctan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-oxooctan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-oxooctan-2-yl)propanedioate is CCCCCC(=O)C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-oxooctan-2-yl)propanedioate?
The InChIKey is PHYNWSLASVOWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-8-9-10-12(16)11(4)13(14(17)19-6-2)15(18)20-7-3/h11,13H,5-10H2,1-4H3.
What are the key properties of diethyl 2-(3-oxooctan-2-yl)propanedioate?
diethyl 2-(3-oxooctan-2-yl)propanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-oxooctan-2-yl)propanedioate is sourced from PubChem (CID 45382064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).