diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate

C15H24O5 — CID 12835730

IUPACdiethyl 2-[(E)-7-oxooct-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CCCC(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-19-14(17)13(15(18)20-5-2)11-9-7-6-8-10-12(3)16/h7,9,13H,4-6,8,10-11H2,1-3H3/b9-7+
InChIKeySYCGXPLYJXYZEA-VQHVLOKHSA-N
MW284.35 g/mol
LogP2.43
Rot. Bonds10

About diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate

diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate (PubChem CID 12835730) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-7-oxooct-2-enyl]propanedioate
PubChem CID12835730
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl 2-[(E)-7-oxooct-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CCCC(C)=O)C(=O)OCC
InChIInChI=1S/C15H24O5/c1-4-19-14(17)13(15(18)20-5-2)11-9-7-6-8-10-12(3)16/h7,9,13H,4-6,8,10-11H2,1-3H3/b9-7+
InChIKeySYCGXPLYJXYZEA-VQHVLOKHSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.43
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
CID 11108854
ethyl (E)-2-acetyl-7-oxooct-4-enoate
CID 12813372
heptatriaconta-6,28-dien-2-one
CID 549930
(Z)-non-6-en-2-one
CID 11105450
dodec-7-en-2-one
CID 123882998
diethyl 2-[(2E,5Z)-5-ethylidene-9-methyldeca-2,8-dienyl]propanedioate
CID 102307776
diethyl 2-[(E)-3-ethoxyprop-2-enyl]propanedioate
CID 13218045
7-oxooct-2-enyl acetate
CID 71362074
diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate
CID 15054086
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
(E)-icos-10-en-2-one
CID 137410632

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate (CID 12835730) is diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate is CCOC(=O)C(C/C=C/CCCC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate?
The InChIKey is SYCGXPLYJXYZEA-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H24O5/c1-4-19-14(17)13(15(18)20-5-2)11-9-7-6-8-10-12(3)16/h7,9,13H,4-6,8,10-11H2,1-3H3/b9-7+.
What are the key properties of diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate?
diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate has a molecular weight of 284.35 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate is sourced from PubChem (CID 12835730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).