methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate

C25H48O4Si — CID 6382534

IUPACmethyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate
SMILESCCCCCCCCCCC/C=C(\C(=O)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C25H48O4Si/c1-8-9-10-11-12-13-14-15-16-17-19-22(24(27)28-5)23(26)20-18-21-29-30(6,7)25(2,3)4/h19H,8-18,20-21H2,1-7H3/b22-19+
InChIKeyWEMWJUBBKZCHBE-ZBJSNUHESA-N
MW440.74 g/mol
LogP7.38
Rot. Bonds17

About methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate

methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate (PubChem CID 6382534) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate
PubChem CID6382534
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Namemethyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate
SMILESCCCCCCCCCCC/C=C(\C(=O)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C25H48O4Si/c1-8-9-10-11-12-13-14-15-16-17-19-22(24(27)28-5)23(26)20-18-21-29-30(6,7)25(2,3)4/h19H,8-18,20-21H2,1-7H3/b22-19+
InChIKeyWEMWJUBBKZCHBE-ZBJSNUHESA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate?
The IUPAC name of methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate (CID 6382534) is methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate?
The canonical SMILES for methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate is CCCCCCCCCCC/C=C(\C(=O)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate?
The InChIKey is WEMWJUBBKZCHBE-ZBJSNUHESA-N. The full InChI is InChI=1S/C25H48O4Si/c1-8-9-10-11-12-13-14-15-16-17-19-22(24(27)28-5)23(26)20-18-21-29-30(6,7)25(2,3)4/h19H,8-18,20-21H2,1-7H3/b22-19+.
What are the key properties of methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate?
methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate has a molecular weight of 440.74 g/mol, XLogP of 7.38, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-[tert-butyl(dimethyl)silyl]oxybutanoyl]tetradec-2-enoate is sourced from PubChem (CID 6382534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).