methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate

C25H46O4Si — CID 91229467

IUPACmethyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
SMILESCCCCCCCCC(=O)[C@@H](CCCC=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h12,15,18,21,23H,8-11,13-14,16-17,19-20H2,1-7H3/t23-/m1/s1
InChIKeyLFYMYHCFGBQKDV-HSZRJFAPSA-N
MW438.73 g/mol
LogP7.15
Rot. Bonds16

About methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate

methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate (PubChem CID 91229467) has the molecular formula C25H46O4Si and a molecular weight of 438.73 g/mol. Its IUPAC name is methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate.

Molecular Properties

Compound Namemethyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
PubChem CID91229467
Molecular FormulaC25H46O4Si
Molecular Weight438.73 g/mol
Exact Mass438.32
IUPAC Namemethyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate
SMILESCCCCCCCCC(=O)[C@@H](CCCC=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h12,15,18,21,23H,8-11,13-14,16-17,19-20H2,1-7H3/t23-/m1/s1
InChIKeyLFYMYHCFGBQKDV-HSZRJFAPSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(R)-Methyl 7-(3-((tert-butyldimethylsilyl)oxy)-5-oxocyclopent-1-en-1-yl)heptanoate
CID 11024659
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10991861
Prosta-8(12),13-dien-1-oic acid, 9-oxo-15-[(trimethylsilyl)oxy]-, trimethylsilyl ester, (13E,15S)-
CID 21159433
methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 14731773
(R)-Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10832001
(13s,9z,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 12988293
(3Z,6S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 25241763
(3Z,6R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-12-methyl-1-oxacyclododec-3-ene-2,5-dione
CID 71514833
methyl 7-[(3S)-5-oxo-3-triethylsilyloxycyclopenten-1-yl]heptanoate
CID 99773975
Methyl 13-oxo-9-trimethylsilyloxy-10-methoxy-11-octadecenoate
CID 129724923
Methyl 12-oxo-13-methoxyoctadecenoate
CID 129726119

Frequently Asked Questions

What is the IUPAC name of methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
The IUPAC name of methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate (CID 91229467) is methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate.
What is the SMILES notation for methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
The canonical SMILES for methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate is CCCCCCCCC(=O)[C@@H](CCCC=CC=CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
The InChIKey is LFYMYHCFGBQKDV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H46O4Si/c1-8-9-10-11-13-16-19-22(26)23(29-30(6,7)25(2,3)4)20-17-14-12-15-18-21-24(27)28-5/h12,15,18,21,23H,8-11,13-14,16-17,19-20H2,1-7H3/t23-/m1/s1.
What are the key properties of methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate?
methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate has a molecular weight of 438.73 g/mol, XLogP of 7.15, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10-oxooctadeca-2,4-dienoate is sourced from PubChem (CID 91229467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).