ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate

C28H50O3Si — CID 11634039

IUPACethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
SMILESCCOC(=O)/C(=C/CC/C(C)=C/CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)CCC=C(C)C
InChIInChI=1S/C28H50O3Si/c1-11-30-27(29)26(19-12-15-23(2)3)20-14-18-24(4)16-13-17-25(5)21-22-31-32(9,10)28(6,7)8/h15-16,20-21H,11-14,17-19,22H2,1-10H3/b24-16+,25-21+,26-20+
InChIKeyYEFUHKABZDPRIA-BNROLGQQSA-N
MW462.79 g/mol
LogP8.70
Rot. Bonds14

About ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate

ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate (PubChem CID 11634039) has the molecular formula C28H50O3Si and a molecular weight of 462.79 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
PubChem CID11634039
Molecular FormulaC28H50O3Si
Molecular Weight462.79 g/mol
Exact Mass462.35
IUPAC Nameethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate
SMILESCCOC(=O)/C(=C/CC/C(C)=C/CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)CCC=C(C)C
InChIInChI=1S/C28H50O3Si/c1-11-30-27(29)26(19-12-15-23(2)3)20-14-18-24(4)16-13-17-25(5)21-22-31-32(9,10)28(6,7)8/h15-16,20-21H,11-14,17-19,22H2,1-10H3/b24-16+,25-21+,26-20+
InChIKeyYEFUHKABZDPRIA-BNROLGQQSA-N
XLogP8.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate?
The IUPAC name of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate (CID 11634039) is ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate?
The canonical SMILES for ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate is CCOC(=O)/C(=C/CC/C(C)=C/CC/C(C)=C/CO[Si](C)(C)C(C)(C)C)CCC=C(C)C.
What is the InChIKey of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate?
The InChIKey is YEFUHKABZDPRIA-BNROLGQQSA-N. The full InChI is InChI=1S/C28H50O3Si/c1-11-30-27(29)26(19-12-15-23(2)3)20-14-18-24(4)16-13-17-25(5)21-22-31-32(9,10)28(6,7)8/h15-16,20-21H,11-14,17-19,22H2,1-10H3/b24-16+,25-21+,26-20+.
What are the key properties of ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate?
ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate has a molecular weight of 462.79 g/mol, XLogP of 8.70, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoate is sourced from PubChem (CID 11634039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).