methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate

C23H46O3Si — CID 6421210

IUPACmethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate
SMILESCCCCCC/C=C/CC(CCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si/c1-8-9-10-11-12-13-15-18-21(26-27(6,7)23(2,3)4)19-16-14-17-20-22(24)25-5/h13,15,21H,8-12,14,16-20H2,1-7H3/b15-13+
InChIKeyIDGOVBZKAMHODQ-FYWRMAATSA-N
MW398.70 g/mol
LogP7.42
Rot. Bonds15

About methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate

methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate (PubChem CID 6421210) has the molecular formula C23H46O3Si and a molecular weight of 398.70 g/mol. Its IUPAC name is methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate
PubChem CID6421210
Molecular FormulaC23H46O3Si
Molecular Weight398.70 g/mol
Exact Mass398.32
IUPAC Namemethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate
SMILESCCCCCC/C=C/CC(CCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si/c1-8-9-10-11-12-13-15-18-21(26-27(6,7)23(2,3)4)19-16-14-17-20-22(24)25-5/h13,15,21H,8-12,14,16-20H2,1-7H3/b15-13+
InChIKeyIDGOVBZKAMHODQ-FYWRMAATSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 57.42
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl acetyl ricinoleate
CID 5354176
Isopropyl Oleate
CID 5356108
Isopropyl Linoleate
CID 5352860
9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester, (9Z,12R)-
CID 5354171
Methyl O-acetylricinoleate
CID 5282107
9,12-Octadecadienoic acid (9Z,12Z)-, 1-methylethyl ester
CID 89882
Isopropyl 9Z-hexadecenoate
CID 5352859
Oleic acid, trimethylsilyl ester
CID 5366433
Isopropyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate
CID 14947687
Isopropyl 9Z-tetradecenoate
CID 56936038
Butyl 12-acetyloxyoctadec-9-enoate
CID 8781
Linoleic acid trimethylsilyl ester
CID 5352430

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate?
The IUPAC name of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate (CID 6421210) is methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate.
What is the SMILES notation for methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate?
The canonical SMILES for methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate is CCCCCC/C=C/CC(CCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate?
The InChIKey is IDGOVBZKAMHODQ-FYWRMAATSA-N. The full InChI is InChI=1S/C23H46O3Si/c1-8-9-10-11-12-13-15-18-21(26-27(6,7)23(2,3)4)19-16-14-17-20-22(24)25-5/h13,15,21H,8-12,14,16-20H2,1-7H3/b15-13+.
What are the key properties of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate?
methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate has a molecular weight of 398.70 g/mol, XLogP of 7.42, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhexadec-9-enoate is sourced from PubChem (CID 6421210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).