1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide

C₃₆H₅₁Br₃O₂-2 — CID 157050647

About 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide

1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide (PubChem CID 157050647) has the molecular formula C₃₆H₅₁Br₃O₂-2 and a molecular weight of 755.51 g/mol. Its IUPAC name is 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide
• PubChem CID: 157050647
• Molecular Formula: C₃₆H₅₁Br₃O₂-2
• Molecular Weight: 755.51 g/mol
• Exact Mass: 752.15
• IUPAC Name: 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide
• SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCC2CCC(CC)CC2)c1.CCC1CCC(CBr)CC1.[Br-].[Br-]
• InChI: InChI=1S/C27H34O2.C9H17Br.2BrH/c1-4-7-21-13-15-26(28)24(17-21)25-18-22(8-5-2)14-16-27(25)29-19-23-11-9-20(6-3)10-12-23;1-2-8-3-5-9(7-10)6-4-8;;/h4-5,13-18,20,23,28H,1-2,6-12,19H2,3H3;8-9H,2-7H2,1H3;2*1H/p-2
• InChIKey: GNLVUMAGHSHCJM-UHFFFAOYSA-L
• XLogP: 4.72
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide?

The IUPAC name of 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide (CID 157050647) is 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide.

What is the SMILES notation for 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide?

The canonical SMILES for 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide is C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCC2CCC(CC)CC2)c1.CCC1CCC(CBr)CC1.[Br-].[Br-].

What is the InChIKey of 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide?

The InChIKey is GNLVUMAGHSHCJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H34O2.C9H17Br.2BrH/c1-4-7-21-13-15-26(28)24(17-21)25-18-22(8-5-2)14-16-27(25)29-19-23-11-9-20(6-3)10-12-23;1-2-8-3-5-9(7-10)6-4-8;;/h4-5,13-18,20,23,28H,1-2,6-12,19H2,3H3;8-9H,2-7H2,1H3;2*1H/p-2.

What are the key properties of 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide?

1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide has a molecular weight of 755.51 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide is sourced from PubChem (CID 157050647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157050647 — identifiers, structure, computed properties (public domain)

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