2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate

C16H22O7 — CID 123749600

IUPAC2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OCCOCCOC(=O)CCC(=O)C=C
InChIInChI=1S/C16H22O7/c1-3-13(17)5-7-15(19)22-11-9-21-10-12-23-16(20)8-6-14(18)4-2/h3-4H,1-2,5-12H2
InChIKeyOEJKMYMLEFZAEM-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.16
Rot. Bonds14

About 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate

2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate (PubChem CID 123749600) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate.

Molecular Properties

Compound Name2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate
PubChem CID123749600
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OCCOCCOC(=O)CCC(=O)C=C
InChIInChI=1S/C16H22O7/c1-3-13(17)5-7-15(19)22-11-9-21-10-12-23-16(20)8-6-14(18)4-2/h3-4H,1-2,5-12H2
InChIKeyOEJKMYMLEFZAEM-UHFFFAOYSA-N
XLogP1.16
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate?
The IUPAC name of 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate (CID 123749600) is 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate.
What is the SMILES notation for 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate?
The canonical SMILES for 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate is C=CC(=O)CCC(=O)OCCOCCOC(=O)CCC(=O)C=C.
What is the InChIKey of 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate?
The InChIKey is OEJKMYMLEFZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-3-13(17)5-7-15(19)22-11-9-21-10-12-23-16(20)8-6-14(18)4-2/h3-4H,1-2,5-12H2.
What are the key properties of 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate?
2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate is sourced from PubChem (CID 123749600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).