[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate

C₁₈H₂₅NO₃ — CID 91197376

About [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate

[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate (PubChem CID 91197376) has the molecular formula C₁₈H₂₅NO₃ and a molecular weight of 303.40 g/mol. Its IUPAC name is [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate.

Molecular Properties

• Compound Name: [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate
• PubChem CID: 91197376
• Molecular Formula: C₁₈H₂₅NO₃
• Molecular Weight: 303.40 g/mol
• Exact Mass: 303.18
• IUPAC Name: [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1cccc(C#CCCCO)c1)C(C)(C)C
• InChI: InChI=1S/C18H25NO3/c1-5-19(18(2,3)4)17(21)22-16-12-9-11-15(14-16)10-7-6-8-13-20/h9,11-12,14,20H,5-6,8,13H2,1-4H3
• InChIKey: TYTMJVGHOCGYIM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.40
LogP ≤ 5	3.43
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?

The IUPAC name of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate (CID 91197376) is [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate.

What is the SMILES notation for [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?

The canonical SMILES for [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate is CCN(C(=O)Oc1cccc(C#CCCCO)c1)C(C)(C)C.

What is the InChIKey of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?

The InChIKey is TYTMJVGHOCGYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-19(18(2,3)4)17(21)22-16-12-9-11-15(14-16)10-7-6-8-13-20/h9,11-12,14,20H,5-6,8,13H2,1-4H3.

What are the key properties of [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate?

[3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate has a molecular weight of 303.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-hydroxypent-1-ynyl)phenyl] N-tert-butyl-N-ethylcarbamate is sourced from PubChem (CID 91197376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91197376 — identifiers, structure, computed properties (public domain)

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