ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate

C27H52O4Si — CID 173329730

IUPACethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate
SMILESCCCCCCCCC(/C=C(/O[SiH](C)C)C1CCCC(O)(CC(=O)OCC)C1)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-10-11-12-13-14-17-23(26(3,4)5)19-24(31-32(6)7)22-16-15-18-27(29,20-22)21-25(28)30-9-2/h19,22-23,29,32H,8-18,20-21H2,1-7H3/b24-19+
InChIKeyMAEZLOKPSDWVPO-LYBHJNIJSA-N
MW468.80 g/mol
LogP7.16
Rot. Bonds14

About ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate

ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate (PubChem CID 173329730) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate
PubChem CID173329730
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Nameethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate
SMILESCCCCCCCCC(/C=C(/O[SiH](C)C)C1CCCC(O)(CC(=O)OCC)C1)C(C)(C)C
InChIInChI=1S/C27H52O4Si/c1-8-10-11-12-13-14-17-23(26(3,4)5)19-24(31-32(6)7)22-16-15-18-27(29,20-22)21-25(28)30-9-2/h19,22-23,29,32H,8-18,20-21H2,1-7H3/b24-19+
InChIKeyMAEZLOKPSDWVPO-LYBHJNIJSA-N
XLogP7.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate (CID 173329730) is ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate is CCCCCCCCC(/C=C(/O[SiH](C)C)C1CCCC(O)(CC(=O)OCC)C1)C(C)(C)C.
What is the InChIKey of ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
The InChIKey is MAEZLOKPSDWVPO-LYBHJNIJSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-8-10-11-12-13-14-17-23(26(3,4)5)19-24(31-32(6)7)22-16-15-18-27(29,20-22)21-25(28)30-9-2/h19,22-23,29,32H,8-18,20-21H2,1-7H3/b24-19+.
What are the key properties of ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate?
ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate has a molecular weight of 468.80 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(E)-3-tert-butyl-1-dimethylsilyloxyundec-1-enyl]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 173329730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).