[(Z)-5-iodo-6-oxodec-4-enyl] acetate

C12H19IO3 — CID 102084947

IUPAC[(Z)-5-iodo-6-oxodec-4-enyl] acetate
SMILESCCCCC(=O)/C(I)=C/CCCOC(C)=O
InChIInChI=1S/C12H19IO3/c1-3-4-8-12(15)11(13)7-5-6-9-16-10(2)14/h7H,3-6,8-9H2,1-2H3/b11-7-
InChIKeyVZQLSKVSKMRMBE-XFFZJAGNSA-N
MW338.19 g/mol
LogP3.41
Rot. Bonds8

About [(Z)-5-iodo-6-oxodec-4-enyl] acetate

[(Z)-5-iodo-6-oxodec-4-enyl] acetate (PubChem CID 102084947) has the molecular formula C12H19IO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is [(Z)-5-iodo-6-oxodec-4-enyl] acetate.

Molecular Properties

Compound Name[(Z)-5-iodo-6-oxodec-4-enyl] acetate
PubChem CID102084947
Molecular FormulaC12H19IO3
Molecular Weight338.19 g/mol
Exact Mass338.04
IUPAC Name[(Z)-5-iodo-6-oxodec-4-enyl] acetate
SMILESCCCCC(=O)/C(I)=C/CCCOC(C)=O
InChIInChI=1S/C12H19IO3/c1-3-4-8-12(15)11(13)7-5-6-9-16-10(2)14/h7H,3-6,8-9H2,1-2H3/b11-7-
InChIKeyVZQLSKVSKMRMBE-XFFZJAGNSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-Iodo-2-oxocyclohex-3-en-1-yl) acetate
CID 139249225
ethyl (E)-5-methyl-6-oxonon-4-enoate
CID 102271951

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-iodo-6-oxodec-4-enyl] acetate?
The IUPAC name of [(Z)-5-iodo-6-oxodec-4-enyl] acetate (CID 102084947) is [(Z)-5-iodo-6-oxodec-4-enyl] acetate.
What is the SMILES notation for [(Z)-5-iodo-6-oxodec-4-enyl] acetate?
The canonical SMILES for [(Z)-5-iodo-6-oxodec-4-enyl] acetate is CCCCC(=O)/C(I)=C/CCCOC(C)=O.
What is the InChIKey of [(Z)-5-iodo-6-oxodec-4-enyl] acetate?
The InChIKey is VZQLSKVSKMRMBE-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H19IO3/c1-3-4-8-12(15)11(13)7-5-6-9-16-10(2)14/h7H,3-6,8-9H2,1-2H3/b11-7-.
What are the key properties of [(Z)-5-iodo-6-oxodec-4-enyl] acetate?
[(Z)-5-iodo-6-oxodec-4-enyl] acetate has a molecular weight of 338.19 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-iodo-6-oxodec-4-enyl] acetate is sourced from PubChem (CID 102084947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).