tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate

C22H38O2Si — CID 11078977

IUPACtri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate
SMILESCC(C)[Si](OC(=O)/C=C/C=C/C=C/C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C22H38O2Si/c1-18(2)25(19(3)4,20(5)6)24-22(23)17-13-8-7-10-14-21-15-11-9-12-16-21/h7-8,10,13-14,17-21H,9,11-12,15-16H2,1-6H3/b8-7+,14-10+,17-13+
InChIKeyABFYIYSUTZSVII-DCUCIPCRSA-N
MW362.63 g/mol
LogP6.95
Rot. Bonds8

About tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate

tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate (PubChem CID 11078977) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nametri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate
PubChem CID11078977
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Nametri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate
SMILESCC(C)[Si](OC(=O)/C=C/C=C/C=C/C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C22H38O2Si/c1-18(2)25(19(3)4,20(5)6)24-22(23)17-13-8-7-10-14-21-15-11-9-12-16-21/h7-8,10,13-14,17-21H,9,11-12,15-16H2,1-6H3/b8-7+,14-10+,17-13+
InChIKeyABFYIYSUTZSVII-DCUCIPCRSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate?
The IUPAC name of tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate (CID 11078977) is tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate.
What is the SMILES notation for tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate?
The canonical SMILES for tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate is CC(C)[Si](OC(=O)/C=C/C=C/C=C/C1CCCCC1)(C(C)C)C(C)C.
What is the InChIKey of tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate?
The InChIKey is ABFYIYSUTZSVII-DCUCIPCRSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-18(2)25(19(3)4,20(5)6)24-22(23)17-13-8-7-10-14-21-15-11-9-12-16-21/h7-8,10,13-14,17-21H,9,11-12,15-16H2,1-6H3/b8-7+,14-10+,17-13+.
What are the key properties of tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate?
tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate has a molecular weight of 362.63 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)silyl (2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienoate is sourced from PubChem (CID 11078977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).