methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate

C23H44O2Si — CID 102203797

IUPACmethyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate
SMILESCCCCCCCCC/C=C(/C1CCCCC1)C(C(=O)OC)[Si](C)(C)C
InChIInChI=1S/C23H44O2Si/c1-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(23(24)25-2)26(3,4)5/h19-20,22H,6-18H2,1-5H3/b21-19-
InChIKeyBQWKERIDHYGWGT-VZCXRCSSSA-N
MW380.69 g/mol
LogP7.52
Rot. Bonds12

About methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate

methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate (PubChem CID 102203797) has the molecular formula C23H44O2Si and a molecular weight of 380.69 g/mol. Its IUPAC name is methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate
PubChem CID102203797
Molecular FormulaC23H44O2Si
Molecular Weight380.69 g/mol
Exact Mass380.31
IUPAC Namemethyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate
SMILESCCCCCCCCC/C=C(/C1CCCCC1)C(C(=O)OC)[Si](C)(C)C
InChIInChI=1S/C23H44O2Si/c1-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(23(24)25-2)26(3,4)5/h19-20,22H,6-18H2,1-5H3/b21-19-
InChIKeyBQWKERIDHYGWGT-VZCXRCSSSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.69
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate?
The IUPAC name of methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate (CID 102203797) is methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate.
What is the SMILES notation for methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate?
The canonical SMILES for methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate is CCCCCCCCC/C=C(/C1CCCCC1)C(C(=O)OC)[Si](C)(C)C.
What is the InChIKey of methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate?
The InChIKey is BQWKERIDHYGWGT-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H44O2Si/c1-6-7-8-9-10-11-12-16-19-21(20-17-14-13-15-18-20)22(23(24)25-2)26(3,4)5/h19-20,22H,6-18H2,1-5H3/b21-19-.
What are the key properties of methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate?
methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate has a molecular weight of 380.69 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-cyclohexyl-2-trimethylsilyltridec-3-enoate is sourced from PubChem (CID 102203797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).