2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide

C55H68BrCl4O5P — CID 158258893

IUPAC2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide
SMILESCCOC(=O)C(C)(C)CCCC/C=C/c1ccccc1Cl.CCOC(=O)C(C)(C)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.O=Cc1ccccc1Cl.[Br-]
InChIInChI=1S/C29H36O2P.C18H25ClO2.C7H5ClO.CH2Cl2.BrH/c1-4-31-28(30)29(2,3)23-15-8-16-24-32(25-17-9-5-10-18-25,26-19-11-6-12-20-26)27-21-13-7-14-22-27;1-4-21-17(20)18(2,3)14-10-6-5-7-11-15-12-8-9-13-16(15)19;8-7-4-2-1-3-6(7)5-9;2-1-3;/h5-7,9-14,17-22H,4,8,15-16,23-24H2,1-3H3;7-9,11-13H,4-6,10,14H2,1-3H3;1-5H;1H2;1H/q+1;;;;/p-1/b;11-7+;;;
InChIKeyANOLATVFKVRJCN-MLZKWYFPSA-M
MW1061.83 g/mol
LogP12.21
Rot. Bonds20

About 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide

2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide (PubChem CID 158258893) has the molecular formula C55H68BrCl4O5P and a molecular weight of 1061.83 g/mol. Its IUPAC name is 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide.

Molecular Properties

Compound Name2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide
PubChem CID158258893
Molecular FormulaC55H68BrCl4O5P
Molecular Weight1061.83 g/mol
Exact Mass1058.27
IUPAC Name2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide
SMILESCCOC(=O)C(C)(C)CCCC/C=C/c1ccccc1Cl.CCOC(=O)C(C)(C)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.O=Cc1ccccc1Cl.[Br-]
InChIInChI=1S/C29H36O2P.C18H25ClO2.C7H5ClO.CH2Cl2.BrH/c1-4-31-28(30)29(2,3)23-15-8-16-24-32(25-17-9-5-10-18-25,26-19-11-6-12-20-26)27-21-13-7-14-22-27;1-4-21-17(20)18(2,3)14-10-6-5-7-11-15-12-8-9-13-16(15)19;8-7-4-2-1-3-6(7)5-9;2-1-3;/h5-7,9-14,17-22H,4,8,15-16,23-24H2,1-3H3;7-9,11-13H,4-6,10,14H2,1-3H3;1-5H;1H2;1H/q+1;;;;/p-1/b;11-7+;;;
InChIKeyANOLATVFKVRJCN-MLZKWYFPSA-M
XLogP12.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.83
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide?
The IUPAC name of 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide (CID 158258893) is 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide.
What is the SMILES notation for 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide?
The canonical SMILES for 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide is CCOC(=O)C(C)(C)CCCC/C=C/c1ccccc1Cl.CCOC(=O)C(C)(C)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.O=Cc1ccccc1Cl.[Br-].
What is the InChIKey of 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide?
The InChIKey is ANOLATVFKVRJCN-MLZKWYFPSA-M. The full InChI is InChI=1S/C29H36O2P.C18H25ClO2.C7H5ClO.CH2Cl2.BrH/c1-4-31-28(30)29(2,3)23-15-8-16-24-32(25-17-9-5-10-18-25,26-19-11-6-12-20-26)27-21-13-7-14-22-27;1-4-21-17(20)18(2,3)14-10-6-5-7-11-15-12-8-9-13-16(15)19;8-7-4-2-1-3-6(7)5-9;2-1-3;/h5-7,9-14,17-22H,4,8,15-16,23-24H2,1-3H3;7-9,11-13H,4-6,10,14H2,1-3H3;1-5H;1H2;1H/q+1;;;;/p-1/b;11-7+;;;.
What are the key properties of 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide?
2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide has a molecular weight of 1061.83 g/mol, XLogP of 12.21, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzaldehyde;dichloromethane;(7-ethoxy-6,6-dimethyl-7-oxoheptyl)-triphenylphosphanium;ethyl (E)-8-(2-chlorophenyl)-2,2-dimethyloct-7-enoate;bromide is sourced from PubChem (CID 158258893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).