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

C20H35NO3 — CID 11145226

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

tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate (PubChem CID 11145226) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate
• PubChem CID: 11145226
• Molecular Formula: C20H35NO3
• Molecular Weight: 337.50 g/mol
• Exact Mass: 337.26
• IUPAC Name: tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate
• SMILES: CCCC/C=C/C=C/C=C/C[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H35NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5/h10-15,17-18H,7-9,16H2,1-6H3,(H,21,22)/b11-10+,13-12+,15-14+/t17-,18+/m1/s1
• InChIKey: FFDLGEHVNOTTQL-FLIOKACJSA-N
• XLogP: 5.16
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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?

The IUPAC name of tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate (CID 11145226) is tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate is CCCC/C=C/C=C/C=C/C[C@H](OC)[C@@H](C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate?

The InChIKey is FFDLGEHVNOTTQL-FLIOKACJSA-N. The full InChI is InChI=1S/C20H35NO3/c1-7-8-9-10-11-12-13-14-15-16-18(23-6)17(2)21-19(22)24-20(3,4)5/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?

tert-butyl N-[(2R,3S,5E,7E,9E)-3-methoxytetradeca-5,7,9-trien-2-yl]carbamate has a molecular weight of 337.50 g/mol, XLogP of 5.16, 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 is sourced from PubChem (CID 11145226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).