tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate

C16H25IO3 — CID 101488281

IUPACtert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate
SMILESCO[C@H](C/C=C\I)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25IO3/c1-12(14(19-6)8-7-11-17)9-10-13(2)15(18)20-16(3,4)5/h7,9-11,14H,8H2,1-6H3/b11-7-,12-9+,13-10+/t14-/m1/s1
InChIKeyRJBNOXIXUYGZOW-KHULJMSPSA-N
MW392.28 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate

tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate (PubChem CID 101488281) has the molecular formula C16H25IO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate
PubChem CID101488281
Molecular FormulaC16H25IO3
Molecular Weight392.28 g/mol
Exact Mass392.08
IUPAC Nametert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate
SMILESCO[C@H](C/C=C\I)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25IO3/c1-12(14(19-6)8-7-11-17)9-10-13(2)15(18)20-16(3,4)5/h7,9-11,14H,8H2,1-6H3/b11-7-,12-9+,13-10+/t14-/m1/s1
InChIKeyRJBNOXIXUYGZOW-KHULJMSPSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate?
The IUPAC name of tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate (CID 101488281) is tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate.
What is the SMILES notation for tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate?
The canonical SMILES for tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate is CO[C@H](C/C=C\I)/C(C)=C/C=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate?
The InChIKey is RJBNOXIXUYGZOW-KHULJMSPSA-N. The full InChI is InChI=1S/C16H25IO3/c1-12(14(19-6)8-7-11-17)9-10-13(2)15(18)20-16(3,4)5/h7,9-11,14H,8H2,1-6H3/b11-7-,12-9+,13-10+/t14-/m1/s1.
What are the key properties of tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate?
tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate has a molecular weight of 392.28 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E,6R,8Z)-9-iodo-6-methoxy-2,5-dimethylnona-2,4,8-trienoate is sourced from PubChem (CID 101488281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).