1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane

C41H67ISi — CID 160995452

IUPAC1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane
SMILESCC/C(=C\I)c1cccc(CCCCCC(C)(C)C)c1.CC/C(=C\[Si](C)(C)C)c1cccc(CCCCCC(C)(C)C)c1
InChIInChI=1S/C22H38Si.C19H29I/c1-8-20(18-23(5,6)7)21-15-12-14-19(17-21)13-10-9-11-16-22(2,3)4;1-5-17(15-20)18-12-9-11-16(14-18)10-7-6-8-13-19(2,3)4/h12,14-15,17-18H,8-11,13,16H2,1-7H3;9,11-12,14-15H,5-8,10,13H2,1-4H3/b20-18+;17-15+
InChIKeyTVELIZIGVSDDDN-OQCIVZKTSA-N
MW714.98 g/mol
LogP14.53
Rot. Bonds15

About 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane

1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane (PubChem CID 160995452) has the molecular formula C41H67ISi and a molecular weight of 714.98 g/mol. Its IUPAC name is 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane.

Molecular Properties

Compound Name1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane
PubChem CID160995452
Molecular FormulaC41H67ISi
Molecular Weight714.98 g/mol
Exact Mass714.41
IUPAC Name1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane
SMILESCC/C(=C\I)c1cccc(CCCCCC(C)(C)C)c1.CC/C(=C\[Si](C)(C)C)c1cccc(CCCCCC(C)(C)C)c1
InChIInChI=1S/C22H38Si.C19H29I/c1-8-20(18-23(5,6)7)21-15-12-14-19(17-21)13-10-9-11-16-22(2,3)4;1-5-17(15-20)18-12-9-11-16(14-18)10-7-6-8-13-19(2,3)4/h12,14-15,17-18H,8-11,13,16H2,1-7H3;9,11-12,14-15H,5-8,10,13H2,1-4H3/b20-18+;17-15+
InChIKeyTVELIZIGVSDDDN-OQCIVZKTSA-N
XLogP14.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane?
The IUPAC name of 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane (CID 160995452) is 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane.
What is the SMILES notation for 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane?
The canonical SMILES for 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane is CC/C(=C\I)c1cccc(CCCCCC(C)(C)C)c1.CC/C(=C\[Si](C)(C)C)c1cccc(CCCCCC(C)(C)C)c1.
What is the InChIKey of 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane?
The InChIKey is TVELIZIGVSDDDN-OQCIVZKTSA-N. The full InChI is InChI=1S/C22H38Si.C19H29I/c1-8-20(18-23(5,6)7)21-15-12-14-19(17-21)13-10-9-11-16-22(2,3)4;1-5-17(15-20)18-12-9-11-16(14-18)10-7-6-8-13-19(2,3)4/h12,14-15,17-18H,8-11,13,16H2,1-7H3;9,11-12,14-15H,5-8,10,13H2,1-4H3/b20-18+;17-15+.
What are the key properties of 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane?
1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane has a molecular weight of 714.98 g/mol, XLogP of 14.53, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylheptyl)-3-[(E)-1-iodobut-1-en-2-yl]benzene;[(E)-2-[3-(6,6-dimethylheptyl)phenyl]but-1-enyl]-trimethylsilane is sourced from PubChem (CID 160995452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).