methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate

C28H49BO5Si — CID 91726191

IUPACmethyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate
SMILESCCCCCC(/C=C/C=C\C=C\C=C\C1OB(CCCC)OC1CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C28H49BO5Si/c1-7-9-15-19-25(34-35(4,5)6)20-16-13-11-12-14-17-21-26-27(22-18-23-28(30)31-3)33-29(32-26)24-10-8-2/h11-14,16-17,20-21,25-27H,7-10,15,18-19,22-24H2,1-6H3/b13-11-,14-12+,20-16+,21-17+
InChIKeyDZOCAQDHVZUYJO-KCSMJPTLSA-N
MW504.59 g/mol
LogP7.43
Rot. Bonds18

About methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate

methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate (PubChem CID 91726191) has the molecular formula C28H49BO5Si and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate
PubChem CID91726191
Molecular FormulaC28H49BO5Si
Molecular Weight504.59 g/mol
Exact Mass504.34
IUPAC Namemethyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate
SMILESCCCCCC(/C=C/C=C\C=C\C=C\C1OB(CCCC)OC1CCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C28H49BO5Si/c1-7-9-15-19-25(34-35(4,5)6)20-16-13-11-12-14-17-21-26-27(22-18-23-28(30)31-3)33-29(32-26)24-10-8-2/h11-14,16-17,20-21,25-27H,7-10,15,18-19,22-24H2,1-6H3/b13-11-,14-12+,20-16+,21-17+
InChIKeyDZOCAQDHVZUYJO-KCSMJPTLSA-N
XLogP7.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate?
The IUPAC name of methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate (CID 91726191) is methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate is CCCCCC(/C=C/C=C\C=C\C=C\C1OB(CCCC)OC1CCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate?
The InChIKey is DZOCAQDHVZUYJO-KCSMJPTLSA-N. The full InChI is InChI=1S/C28H49BO5Si/c1-7-9-15-19-25(34-35(4,5)6)20-16-13-11-12-14-17-21-26-27(22-18-23-28(30)31-3)33-29(32-26)24-10-8-2/h11-14,16-17,20-21,25-27H,7-10,15,18-19,22-24H2,1-6H3/b13-11-,14-12+,20-16+,21-17+.
What are the key properties of methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate?
methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate has a molecular weight of 504.59 g/mol, XLogP of 7.43, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-butyl-5-[(1E,3E,5Z,7E)-9-trimethylsilyloxytetradeca-1,3,5,7-tetraenyl]-1,3,2-dioxaborolan-4-yl]butanoate is sourced from PubChem (CID 91726191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).