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

C18H25FeNO7 — CID 11080359

IUPACtert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron
SMILESCO[C@@H](C/C=C/C=C/C=O)[C@@H](C)NC(=O)OC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H25NO4.3CO.Fe/c1-12(16-14(18)20-15(2,3)4)13(19-5)10-8-6-7-9-11-17;3*1-2;/h6-9,11-13H,10H2,1-5H3,(H,16,18);;;;/b8-6+,9-7+;;;;/t12-,13+;;;;/m1..../s1
InChIKeyHFWQIZRZKKLCJH-OEIRRDGQSA-N
MW423.24 g/mol
LogP2.50
Rot. Bonds7

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

tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron (PubChem CID 11080359) has the molecular formula C18H25FeNO7 and a molecular weight of 423.24 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron
PubChem CID11080359
Molecular FormulaC18H25FeNO7
Molecular Weight423.24 g/mol
Exact Mass423.10
IUPAC Nametert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron
SMILESCO[C@@H](C/C=C/C=C/C=O)[C@@H](C)NC(=O)OC(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H25NO4.3CO.Fe/c1-12(16-14(18)20-15(2,3)4)13(19-5)10-8-6-7-9-11-17;3*1-2;/h6-9,11-13H,10H2,1-5H3,(H,16,18);;;;/b8-6+,9-7+;;;;/t12-,13+;;;;/m1..../s1
InChIKeyHFWQIZRZKKLCJH-OEIRRDGQSA-N
XLogP2.50
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3S,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
CID 11013217
tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate
CID 11080360
tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate;carbon monoxide;iron
CID 11145225
tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate
CID 11145226
tert-butyl N-[(2S,3R,5E,7E)-3-methoxytetradeca-5,7-dien-2-yl]carbamate
CID 101042102
tert-butyl N-[(2R,3S,5E,7E,9Z)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate
CID 177540790

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron?
The IUPAC name of tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron (CID 11080359) is tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron.
What is the SMILES notation for tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron?
The canonical SMILES for tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron is CO[C@@H](C/C=C/C=C/C=O)[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)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron?
The InChIKey is HFWQIZRZKKLCJH-OEIRRDGQSA-N. The full InChI is InChI=1S/C15H25NO4.3CO.Fe/c1-12(16-14(18)20-15(2,3)4)13(19-5)10-8-6-7-9-11-17;3*1-2;/h6-9,11-13H,10H2,1-5H3,(H,16,18);;;;/b8-6+,9-7+;;;;/t12-,13+;;;;/m1..../s1.
What are the key properties of tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron?
tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron has a molecular weight of 423.24 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,5E,7E)-3-methoxy-9-oxonona-5,7-dien-2-yl]carbamate;carbon monoxide;iron is sourced from PubChem (CID 11080359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).