tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate

C12H19IO3 — CID 162415778

IUPACtert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate
SMILESC/C(=C/I)CCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H19IO3/c1-9(8-13)5-6-10(14)7-11(15)16-12(2,3)4/h8H,5-7H2,1-4H3/b9-8-
InChIKeyHNHNXCZKYZTJCA-HJWRWDBZSA-N
MW338.19 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate

tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate (PubChem CID 162415778) has the molecular formula C12H19IO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate
PubChem CID162415778
Molecular FormulaC12H19IO3
Molecular Weight338.19 g/mol
Exact Mass338.04
IUPAC Nametert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate
SMILESC/C(=C/I)CCC(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H19IO3/c1-9(8-13)5-6-10(14)7-11(15)16-12(2,3)4/h8H,5-7H2,1-4H3/b9-8-
InChIKeyHNHNXCZKYZTJCA-HJWRWDBZSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate?
The IUPAC name of tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate (CID 162415778) is tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate.
What is the SMILES notation for tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate?
The canonical SMILES for tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate is C/C(=C/I)CCC(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate?
The InChIKey is HNHNXCZKYZTJCA-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H19IO3/c1-9(8-13)5-6-10(14)7-11(15)16-12(2,3)4/h8H,5-7H2,1-4H3/b9-8-.
What are the key properties of tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate?
tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate has a molecular weight of 338.19 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-7-iodo-6-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 162415778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).