1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene

C₂₂H₂₄O₂ — CID 139991143

About 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene

1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene (PubChem CID 139991143) has the molecular formula C₂₂H₂₄O₂ and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene.

Molecular Properties

• Compound Name: 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene
• PubChem CID: 139991143
• Molecular Formula: C₂₂H₂₄O₂
• Molecular Weight: 320.43 g/mol
• Exact Mass: 320.18
• IUPAC Name: 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene
• SMILES: C=CC(OCc1ccccc1)Oc1ccccc1C#CCCCC
• InChI: InChI=1S/C22H24O2/c1-3-5-6-10-15-20-16-11-12-17-21(20)24-22(4-2)23-18-19-13-8-7-9-14-19/h4,7-9,11-14,16-17,22H,2-3,5-6,18H2,1H3
• InChIKey: HKLWKESTTMQBCM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.43
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?

The IUPAC name of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene (CID 139991143) is 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene.

What is the SMILES notation for 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?

The canonical SMILES for 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene is C=CC(OCc1ccccc1)Oc1ccccc1C#CCCCC.

What is the InChIKey of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?

The InChIKey is HKLWKESTTMQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-3-5-6-10-15-20-16-11-12-17-21(20)24-22(4-2)23-18-19-13-8-7-9-14-19/h4,7-9,11-14,16-17,22H,2-3,5-6,18H2,1H3.

What are the key properties of 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene?

1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene has a molecular weight of 320.43 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hex-1-ynyl-2-(1-phenylmethoxyprop-2-enoxy)benzene is sourced from PubChem (CID 139991143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139991143 — identifiers, structure, computed properties (public domain)

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