diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate

C17H30O5 — CID 45382045

IUPACdiethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate
SMILESCCCCC(CC)C(=O)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H30O5/c1-6-10-11-13(7-2)15(18)12(5)14(16(19)21-8-3)17(20)22-9-4/h12-14H,6-11H2,1-5H3
InChIKeyQBKQYLMHPITANX-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.15
Rot. Bonds11

About diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate

diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate (PubChem CID 45382045) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate
PubChem CID45382045
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namediethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate
SMILESCCCCC(CC)C(=O)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H30O5/c1-6-10-11-13(7-2)15(18)12(5)14(16(19)21-8-3)17(20)22-9-4/h12-14H,6-11H2,1-5H3
InChIKeyQBKQYLMHPITANX-UHFFFAOYSA-N
XLogP3.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Diethyl hexylmalonate
CID 79385
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
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Ethyl 2-acetylnonanoate
CID 98975
Diethyl heptylmalonate
CID 219464
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid diethyl ester
CID 2836711
2-Oxo-1-oxa-spiro[4.5]decane-3,4-dicarboxylic acid diethyl ester
CID 2836712

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate (CID 45382045) is diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate is CCCCC(CC)C(=O)C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate?
The InChIKey is QBKQYLMHPITANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-10-11-13(7-2)15(18)12(5)14(16(19)21-8-3)17(20)22-9-4/h12-14H,6-11H2,1-5H3.
What are the key properties of diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate?
diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-ethyl-3-oxooctan-2-yl)propanedioate is sourced from PubChem (CID 45382045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).