ethyl 4-oxo-3-pent-4-enoyloct-7-enoate

C15H22O4 — CID 12000590

IUPACethyl 4-oxo-3-pent-4-enoyloct-7-enoate
SMILESC=CCCC(=O)C(CC(=O)OCC)C(=O)CCC=C
InChIInChI=1S/C15H22O4/c1-4-7-9-13(16)12(11-15(18)19-6-3)14(17)10-8-5-2/h4-5,12H,1-2,6-11H2,3H3
InChIKeyVBZULZUCLLSNDP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.63
Rot. Bonds11

About ethyl 4-oxo-3-pent-4-enoyloct-7-enoate

ethyl 4-oxo-3-pent-4-enoyloct-7-enoate (PubChem CID 12000590) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 4-oxo-3-pent-4-enoyloct-7-enoate.

Molecular Properties

Compound Nameethyl 4-oxo-3-pent-4-enoyloct-7-enoate
PubChem CID12000590
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl 4-oxo-3-pent-4-enoyloct-7-enoate
SMILESC=CCCC(=O)C(CC(=O)OCC)C(=O)CCC=C
InChIInChI=1S/C15H22O4/c1-4-7-9-13(16)12(11-15(18)19-6-3)14(17)10-8-5-2/h4-5,12H,1-2,6-11H2,3H3
InChIKeyVBZULZUCLLSNDP-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-pent-4-enoyloct-7-enoate?
The IUPAC name of ethyl 4-oxo-3-pent-4-enoyloct-7-enoate (CID 12000590) is ethyl 4-oxo-3-pent-4-enoyloct-7-enoate.
What is the SMILES notation for ethyl 4-oxo-3-pent-4-enoyloct-7-enoate?
The canonical SMILES for ethyl 4-oxo-3-pent-4-enoyloct-7-enoate is C=CCCC(=O)C(CC(=O)OCC)C(=O)CCC=C.
What is the InChIKey of ethyl 4-oxo-3-pent-4-enoyloct-7-enoate?
The InChIKey is VBZULZUCLLSNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-7-9-13(16)12(11-15(18)19-6-3)14(17)10-8-5-2/h4-5,12H,1-2,6-11H2,3H3.
What are the key properties of ethyl 4-oxo-3-pent-4-enoyloct-7-enoate?
ethyl 4-oxo-3-pent-4-enoyloct-7-enoate has a molecular weight of 266.34 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-pent-4-enoyloct-7-enoate is sourced from PubChem (CID 12000590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).