methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate

C14H19IO4 — CID 11164816

IUPACmethyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate
SMILESCOC(=O)C(C)C(=O)C(C)C(=O)/C(C)=C/C(C)=C\I
InChIInChI=1S/C14H19IO4/c1-8(7-15)6-9(2)12(16)10(3)13(17)11(4)14(18)19-5/h6-7,10-11H,1-5H3/b8-7-,9-6+
InChIKeyUAXYPSBZGBJLIT-SOKJVCRVSA-N
MW378.21 g/mol
LogP2.85
Rot. Bonds6

About methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate

methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate (PubChem CID 11164816) has the molecular formula C14H19IO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate.

Molecular Properties

Compound Namemethyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate
PubChem CID11164816
Molecular FormulaC14H19IO4
Molecular Weight378.21 g/mol
Exact Mass378.03
IUPAC Namemethyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate
SMILESCOC(=O)C(C)C(=O)C(C)C(=O)/C(C)=C/C(C)=C\I
InChIInChI=1S/C14H19IO4/c1-8(7-15)6-9(2)12(16)10(3)13(17)11(4)14(18)19-5/h6-7,10-11H,1-5H3/b8-7-,9-6+
InChIKeyUAXYPSBZGBJLIT-SOKJVCRVSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate?
The IUPAC name of methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate (CID 11164816) is methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate.
What is the SMILES notation for methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate?
The canonical SMILES for methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate is COC(=O)C(C)C(=O)C(C)C(=O)/C(C)=C/C(C)=C\I.
What is the InChIKey of methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate?
The InChIKey is UAXYPSBZGBJLIT-SOKJVCRVSA-N. The full InChI is InChI=1S/C14H19IO4/c1-8(7-15)6-9(2)12(16)10(3)13(17)11(4)14(18)19-5/h6-7,10-11H,1-5H3/b8-7-,9-6+.
What are the key properties of methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate?
methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate has a molecular weight of 378.21 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,8Z)-9-iodo-2,4,6,8-tetramethyl-3,5-dioxonona-6,8-dienoate is sourced from PubChem (CID 11164816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).