tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate

C12H20INO2 — CID 121003776

IUPACtert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate
SMILESC[C@H](/C=C/C=C/I)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20INO2/c1-10(7-5-6-8-13)9-14-11(15)16-12(2,3)4/h5-8,10H,9H2,1-4H3,(H,14,15)/b7-5+,8-6+/t10-/m1/s1
InChIKeyWDEOJIDBIXUJGD-DETQVXBVSA-N
MW337.20 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate

tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate (PubChem CID 121003776) has the molecular formula C12H20INO2 and a molecular weight of 337.20 g/mol. Its IUPAC name is tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate
PubChem CID121003776
Molecular FormulaC12H20INO2
Molecular Weight337.20 g/mol
Exact Mass337.05
IUPAC Nametert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate
SMILESC[C@H](/C=C/C=C/I)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H20INO2/c1-10(7-5-6-8-13)9-14-11(15)16-12(2,3)4/h5-8,10H,9H2,1-4H3,(H,14,15)/b7-5+,8-6+/t10-/m1/s1
InChIKeyWDEOJIDBIXUJGD-DETQVXBVSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate (CID 121003776) is tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate is C[C@H](/C=C/C=C/I)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate?
The InChIKey is WDEOJIDBIXUJGD-DETQVXBVSA-N. The full InChI is InChI=1S/C12H20INO2/c1-10(7-5-6-8-13)9-14-11(15)16-12(2,3)4/h5-8,10H,9H2,1-4H3,(H,14,15)/b7-5+,8-6+/t10-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate?
tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate has a molecular weight of 337.20 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3E,5E)-6-iodo-2-methylhexa-3,5-dienyl]carbamate is sourced from PubChem (CID 121003776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).