diethyl 2-(1-oxooctan-2-yl)propanedioate

C15H26O5 — CID 75971546

IUPACdiethyl 2-(1-oxooctan-2-yl)propanedioate
SMILESCCCCCCC(C=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-4-7-8-9-10-12(11-16)13(14(17)19-5-2)15(18)20-6-3/h11-13H,4-10H2,1-3H3
InChIKeyUXABEYYXGXOHTC-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.51
Rot. Bonds11

About diethyl 2-(1-oxooctan-2-yl)propanedioate

diethyl 2-(1-oxooctan-2-yl)propanedioate (PubChem CID 75971546) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is diethyl 2-(1-oxooctan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-oxooctan-2-yl)propanedioate
PubChem CID75971546
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namediethyl 2-(1-oxooctan-2-yl)propanedioate
SMILESCCCCCCC(C=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H26O5/c1-4-7-8-9-10-12(11-16)13(14(17)19-5-2)15(18)20-6-3/h11-13H,4-10H2,1-3H3
InChIKeyUXABEYYXGXOHTC-UHFFFAOYSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2-(dihydroxymethyl)heptanal
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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-oxooctan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(1-oxooctan-2-yl)propanedioate (CID 75971546) is diethyl 2-(1-oxooctan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-oxooctan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-oxooctan-2-yl)propanedioate is CCCCCCC(C=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-oxooctan-2-yl)propanedioate?
The InChIKey is UXABEYYXGXOHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-4-7-8-9-10-12(11-16)13(14(17)19-5-2)15(18)20-6-3/h11-13H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(1-oxooctan-2-yl)propanedioate?
diethyl 2-(1-oxooctan-2-yl)propanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-oxooctan-2-yl)propanedioate is sourced from PubChem (CID 75971546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).