diethyl 2-octyl-5-oxohex-2-enedioate

C18H30O5 — CID 57239568

IUPACdiethyl 2-octyl-5-oxohex-2-enedioate
SMILESCCCCCCCCC(=CCC(=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H30O5/c1-4-7-8-9-10-11-12-15(17(20)22-5-2)13-14-16(19)18(21)23-6-3/h13H,4-12,14H2,1-3H3
InChIKeyKQQYTNINMYIJSF-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.75
Rot. Bonds13

About diethyl 2-octyl-5-oxohex-2-enedioate

diethyl 2-octyl-5-oxohex-2-enedioate (PubChem CID 57239568) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is diethyl 2-octyl-5-oxohex-2-enedioate.

Molecular Properties

Compound Namediethyl 2-octyl-5-oxohex-2-enedioate
PubChem CID57239568
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namediethyl 2-octyl-5-oxohex-2-enedioate
SMILESCCCCCCCCC(=CCC(=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H30O5/c1-4-7-8-9-10-11-12-15(17(20)22-5-2)13-14-16(19)18(21)23-6-3/h13H,4-12,14H2,1-3H3
InChIKeyKQQYTNINMYIJSF-UHFFFAOYSA-N
XLogP3.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-octyl-5-oxohex-2-enedioate?
The IUPAC name of diethyl 2-octyl-5-oxohex-2-enedioate (CID 57239568) is diethyl 2-octyl-5-oxohex-2-enedioate.
What is the SMILES notation for diethyl 2-octyl-5-oxohex-2-enedioate?
The canonical SMILES for diethyl 2-octyl-5-oxohex-2-enedioate is CCCCCCCCC(=CCC(=O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-octyl-5-oxohex-2-enedioate?
The InChIKey is KQQYTNINMYIJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-7-8-9-10-11-12-15(17(20)22-5-2)13-14-16(19)18(21)23-6-3/h13H,4-12,14H2,1-3H3.
What are the key properties of diethyl 2-octyl-5-oxohex-2-enedioate?
diethyl 2-octyl-5-oxohex-2-enedioate has a molecular weight of 326.43 g/mol, XLogP of 3.75, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-octyl-5-oxohex-2-enedioate is sourced from PubChem (CID 57239568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).