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

C36H51Br3O2-2 — CID 157050647

IUPAC1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCC2CCC(CC)CC2)c1.CCC1CCC(CBr)CC1.[Br-].[Br-]
InChIInChI=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
InChIKeyGNLVUMAGHSHCJM-UHFFFAOYSA-L
MW755.51 g/mol
LogP4.72
Rot. Bonds11

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 Name1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide
PubChem CID157050647
Molecular FormulaC36H51Br3O2-2
Molecular Weight755.51 g/mol
Exact Mass752.15
IUPAC Name1-(bromomethyl)-4-ethylcyclohexane;2-[2-[(4-ethylcyclohexyl)methoxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol;dibromide
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCC2CCC(CC)CC2)c1.CCC1CCC(CBr)CC1.[Br-].[Br-]
InChIInChI=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
InChIKeyGNLVUMAGHSHCJM-UHFFFAOYSA-L
XLogP4.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).