tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron

C23H35FeNO6 — CID 11145225

IUPACtert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron
SMILESCCCC/C=C/C=C/C=C/C[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H35NO3.3CO.Fe/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5;3*1-2;/h10-15,17-18H,7-9,16H2,1-6H3,(H,21,22);;;;/b11-10+,13-12+,15-14+;;;;/t17-,18+;;;;/m1..../s1
InChIKeyLIOJXRDOBZLXBH-QLLONYMDSA-N
MW477.38 g/mol
LogP5.05
Rot. Bonds10

About tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron

tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron (PubChem CID 11145225) has the molecular formula C23H35FeNO6 and a molecular weight of 477.38 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron
PubChem CID11145225
Molecular FormulaC23H35FeNO6
Molecular Weight477.38 g/mol
Exact Mass477.18
IUPAC Nametert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron
SMILESCCCC/C=C/C=C/C=C/C[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C20H35NO3.3CO.Fe/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5;3*1-2;/h10-15,17-18H,7-9,16H2,1-6H3,(H,21,22);;;;/b11-10+,13-12+,15-14+;;;;/t17-,18+;;;;/m1..../s1
InChIKeyLIOJXRDOBZLXBH-QLLONYMDSA-N
XLogP5.05
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron?
The IUPAC name of tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron (CID 11145225) is tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron.
What is the SMILES notation for tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron?
The canonical SMILES for tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron is CCCC/C=C/C=C/C=C/C[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron?
The InChIKey is LIOJXRDOBZLXBH-QLLONYMDSA-N. The full InChI is InChI=1S/C20H35NO3.3CO.Fe/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5;3*1-2;/h10-15,17-18H,7-9,16H2,1-6H3,(H,21,22);;;;/b11-10+,13-12+,15-14+;;;;/t17-,18+;;;;/m1..../s1.
What are the key properties of tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron?
tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron has a molecular weight of 477.38 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron is sourced from PubChem (CID 11145225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).