ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate

C25H46O3Si — CID 11080356

IUPACethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate
SMILESCCOC(=O)/C(C)=C/CCCC/C=C/C(C)=C/C[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O3Si/c1-10-23(28-29(8,9)25(5,6)7)20-19-21(3)17-15-13-12-14-16-18-22(4)24(26)27-11-2/h15,17-19,23H,10-14,16,20H2,1-9H3/b17-15+,21-19+,22-18+/t23-/m1/s1
InChIKeyKCVBMQQORHCQIN-JAAATZCWSA-N
MW422.73 g/mol
LogP7.75
Rot. Bonds13

About ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate

ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate (PubChem CID 11080356) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate
PubChem CID11080356
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Nameethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate
SMILESCCOC(=O)/C(C)=C/CCCC/C=C/C(C)=C/C[C@@H](CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O3Si/c1-10-23(28-29(8,9)25(5,6)7)20-19-21(3)17-15-13-12-14-16-18-22(4)24(26)27-11-2/h15,17-19,23H,10-14,16,20H2,1-9H3/b17-15+,21-19+,22-18+/t23-/m1/s1
InChIKeyKCVBMQQORHCQIN-JAAATZCWSA-N
XLogP7.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate with MolForge

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Related Compounds

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(2R)-2-methyl-4-[(E)-tetradec-1-enyl]-2H-furan-5-one
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ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
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ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
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CID 11824407
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (E,4R)-4-tri(propan-2-yl)silyloxyhex-2-enoate
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ethyl (2E,4E)-5-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]penta-2,4-dienoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate?
The IUPAC name of ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate (CID 11080356) is ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate.
What is the SMILES notation for ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate?
The canonical SMILES for ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate is CCOC(=O)/C(C)=C/CCCC/C=C/C(C)=C/C[C@@H](CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate?
The InChIKey is KCVBMQQORHCQIN-JAAATZCWSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-10-23(28-29(8,9)25(5,6)7)20-19-21(3)17-15-13-12-14-16-18-22(4)24(26)27-11-2/h15,17-19,23H,10-14,16,20H2,1-9H3/b17-15+,21-19+,22-18+/t23-/m1/s1.
What are the key properties of ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate?
ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate has a molecular weight of 422.73 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,8E,10E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-2,10-dimethylpentadeca-2,8,10-trienoate is sourced from PubChem (CID 11080356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).