diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate

C15H24O5 — CID 11108854

IUPACdiethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
SMILESCCOC(=O)C(CCC/C=C/CC(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/h6,8,13H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyNJVKKEHXHBLFCS-SOFGYWHQSA-N
MW284.35 g/mol
LogP2.43
Rot. Bonds10

About diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate

diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate (PubChem CID 11108854) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
PubChem CID11108854
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl 2-[(E)-7-oxooct-4-enyl]propanedioate
SMILESCCOC(=O)C(CCC/C=C/CC(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/h6,8,13H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyNJVKKEHXHBLFCS-SOFGYWHQSA-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-(5-methylhex-4-enyl)propanedioate
CID 10999682
ethyl (E)-2-acetyl-7-oxooct-4-enoate
CID 12813372
(E)-dec-4-en-2-one
CID 12955998
diethyl 2-[(E)-7-oxooct-2-enyl]propanedioate
CID 12835730
(Z)-undec-4-en-2-one
CID 177193877
ethane;ethyl 2-acetylhexanoate
CID 90770730
methyl (Z)-2-acetylnon-6-enoate
CID 102437787
oct-4-ene-2,7-dione
CID 57029717
ethyl 2-acetyltridecanoate
CID 539486
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
ethyl 2-carbamoylhexanoate
CID 13444608

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate (CID 11108854) is diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate is CCOC(=O)C(CCC/C=C/CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate?
The InChIKey is NJVKKEHXHBLFCS-SOFGYWHQSA-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/h6,8,13H,4-5,7,9-11H2,1-3H3/b8-6+.
What are the key properties of diethyl 2-[(E)-7-oxooct-4-enyl]propanedioate?
diethyl 2-[(E)-7-oxooct-4-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-4-enyl]propanedioate is sourced from PubChem (CID 11108854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).