4-oxohex-5-enoyl 4-oxohex-5-enoate

C12H14O5 — CID 139688825

IUPAC4-oxohex-5-enoyl 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OC(=O)CCC(=O)C=C
InChIInChI=1S/C12H14O5/c1-3-9(13)5-7-11(15)17-12(16)8-6-10(14)4-2/h3-4H,1-2,5-8H2
InChIKeyUHNCEUWDGXDLGP-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.13
Rot. Bonds8

About 4-oxohex-5-enoyl 4-oxohex-5-enoate

4-oxohex-5-enoyl 4-oxohex-5-enoate (PubChem CID 139688825) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-oxohex-5-enoyl 4-oxohex-5-enoate.

Molecular Properties

Compound Name4-oxohex-5-enoyl 4-oxohex-5-enoate
PubChem CID139688825
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-oxohex-5-enoyl 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OC(=O)CCC(=O)C=C
InChIInChI=1S/C12H14O5/c1-3-9(13)5-7-11(15)17-12(16)8-6-10(14)4-2/h3-4H,1-2,5-8H2
InChIKeyUHNCEUWDGXDLGP-UHFFFAOYSA-N
XLogP1.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxohex-5-enoyl 4-oxohex-5-enoate?
The IUPAC name of 4-oxohex-5-enoyl 4-oxohex-5-enoate (CID 139688825) is 4-oxohex-5-enoyl 4-oxohex-5-enoate.
What is the SMILES notation for 4-oxohex-5-enoyl 4-oxohex-5-enoate?
The canonical SMILES for 4-oxohex-5-enoyl 4-oxohex-5-enoate is C=CC(=O)CCC(=O)OC(=O)CCC(=O)C=C.
What is the InChIKey of 4-oxohex-5-enoyl 4-oxohex-5-enoate?
The InChIKey is UHNCEUWDGXDLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-9(13)5-7-11(15)17-12(16)8-6-10(14)4-2/h3-4H,1-2,5-8H2.
What are the key properties of 4-oxohex-5-enoyl 4-oxohex-5-enoate?
4-oxohex-5-enoyl 4-oxohex-5-enoate has a molecular weight of 238.24 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohex-5-enoyl 4-oxohex-5-enoate is sourced from PubChem (CID 139688825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).