Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate

C₁₈H₂₉NO₃ — CID 169113842

About Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate

Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate (PubChem CID 169113842) has the molecular formula C₁₈H₂₉NO₃ and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate
• PubChem CID: 169113842
• Molecular Formula: C₁₈H₂₉NO₃
• Molecular Weight: 307.43 g/mol
• Exact Mass: 307.21
• IUPAC Name: tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate
• SMILES: C=C/C(=C\C(=C)C(=C)N(CC(C)C)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C18H29NO3/c1-10-16(21-9)11-14(4)15(5)19(12-13(2)3)17(20)22-18(6,7)8/h10-11,13H,1,4-5,12H2,2-3,6-9H3/b16-11+
• InChIKey: PXAZAKFLZGAYEA-LFIBNONCSA-N
• XLogP: 4.67
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.43
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?

The IUPAC name of Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate (CID 169113842) is tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate is C=C/C(=C\C(=C)C(=C)N(CC(C)C)C(=O)OC(C)(C)C)OC.

What is the InChIKey of Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?

The InChIKey is PXAZAKFLZGAYEA-LFIBNONCSA-N. The full InChI is InChI=1S/C18H29NO3/c1-10-16(21-9)11-14(4)15(5)19(12-13(2)3)17(20)22-18(6,7)8/h10-11,13H,1,4-5,12H2,2-3,6-9H3/b16-11+.

What are the key properties of Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate?

Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate has a molecular weight of 307.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(4E)-5-methoxy-3-methylidenehepta-1,4,6-trien-2-yl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 169113842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169113842 — identifiers, structure, computed properties (public domain)

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