(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid

C19H25Cl3O2Si — CID 70126712

IUPAC(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C2CCC(CCCC[Si](Cl)(Cl)Cl)CC2)cc1
InChIInChI=1S/C19H25Cl3O2Si/c20-25(21,22)14-2-1-3-15-4-9-17(10-5-15)18-11-6-16(7-12-18)8-13-19(23)24/h6-8,11-13,15,17H,1-5,9-10,14H2,(H,23,24)/b13-8+
InChIKeyGLZWRWSNICDFNX-MDWZMJQESA-N
MW419.85 g/mol
LogP6.88
Rot. Bonds8

About (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid (PubChem CID 70126712) has the molecular formula C19H25Cl3O2Si and a molecular weight of 419.85 g/mol. Its IUPAC name is (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid
PubChem CID70126712
Molecular FormulaC19H25Cl3O2Si
Molecular Weight419.85 g/mol
Exact Mass418.07
IUPAC Name(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C2CCC(CCCC[Si](Cl)(Cl)Cl)CC2)cc1
InChIInChI=1S/C19H25Cl3O2Si/c20-25(21,22)14-2-1-3-15-4-9-17(10-5-15)18-11-6-16(7-12-18)8-13-19(23)24/h6-8,11-13,15,17H,1-5,9-10,14H2,(H,23,24)/b13-8+
InChIKeyGLZWRWSNICDFNX-MDWZMJQESA-N
XLogP6.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.85
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid (CID 70126712) is (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C2CCC(CCCC[Si](Cl)(Cl)Cl)CC2)cc1.
What is the InChIKey of (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid?
The InChIKey is GLZWRWSNICDFNX-MDWZMJQESA-N. The full InChI is InChI=1S/C19H25Cl3O2Si/c20-25(21,22)14-2-1-3-15-4-9-17(10-5-15)18-11-6-16(7-12-18)8-13-19(23)24/h6-8,11-13,15,17H,1-5,9-10,14H2,(H,23,24)/b13-8+.
What are the key properties of (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid has a molecular weight of 419.85 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70126712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).