[(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane

C27H48Cl2O6Si2 — CID 66846483

IUPAC[(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane
SMILESCCO[Si](CCCC/C=C/CCl)(OCC)OCCCO[Si](CCc1ccc(CCl)cc1)(OCC)OCC
InChIInChI=1S/C27H48Cl2O6Si2/c1-5-30-36(31-6-2,23-13-11-9-10-12-20-28)34-21-14-22-35-37(32-7-3,33-8-4)24-19-26-15-17-27(25-29)18-16-26/h10,12,15-18H,5-9,11,13-14,19-25H2,1-4H3/b12-10+
InChIKeyQTUHAYWIDDZJQZ-ZRDIBKRKSA-N
MW595.75 g/mol
LogP7.38
Rot. Bonds24

About [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane

[(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane (PubChem CID 66846483) has the molecular formula C27H48Cl2O6Si2 and a molecular weight of 595.75 g/mol. Its IUPAC name is [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane.

Molecular Properties

Compound Name[(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane
PubChem CID66846483
Molecular FormulaC27H48Cl2O6Si2
Molecular Weight595.75 g/mol
Exact Mass594.24
IUPAC Name[(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane
SMILESCCO[Si](CCCC/C=C/CCl)(OCC)OCCCO[Si](CCc1ccc(CCl)cc1)(OCC)OCC
InChIInChI=1S/C27H48Cl2O6Si2/c1-5-30-36(31-6-2,23-13-11-9-10-12-20-28)34-21-14-22-35-37(32-7-3,33-8-4)24-19-26-15-17-27(25-29)18-16-26/h10,12,15-18H,5-9,11,13-14,19-25H2,1-4H3/b12-10+
InChIKeyQTUHAYWIDDZJQZ-ZRDIBKRKSA-N
XLogP7.38
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane?
The IUPAC name of [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane (CID 66846483) is [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane.
What is the SMILES notation for [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane?
The canonical SMILES for [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane is CCO[Si](CCCC/C=C/CCl)(OCC)OCCCO[Si](CCc1ccc(CCl)cc1)(OCC)OCC.
What is the InChIKey of [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane?
The InChIKey is QTUHAYWIDDZJQZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H48Cl2O6Si2/c1-5-30-36(31-6-2,23-13-11-9-10-12-20-28)34-21-14-22-35-37(32-7-3,33-8-4)24-19-26-15-17-27(25-29)18-16-26/h10,12,15-18H,5-9,11,13-14,19-25H2,1-4H3/b12-10+.
What are the key properties of [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane?
[(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane has a molecular weight of 595.75 g/mol, XLogP of 7.38, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-chlorohept-5-enyl]-[3-[2-[4-(chloromethyl)phenyl]ethyl-diethoxysilyl]oxypropoxy]-diethoxysilane is sourced from PubChem (CID 66846483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).