(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal

C31H56O4Si — CID 54589624

IUPAC(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal
SMILESCC/C(C=O)=C\[C@H](CC)[C@@H](OCOC)[C@@H](C)/C=C(C)/C=C(/C=C(\CC)CO[Si](C)(C)C(C)(C)C)CC
InChIInChI=1S/C31H56O4Si/c1-13-26(19-28(15-3)22-35-36(11,12)31(7,8)9)18-24(5)17-25(6)30(34-23-33-10)29(16-4)20-27(14-2)21-32/h17-21,25,29-30H,13-16,22-23H2,1-12H3/b24-17+,26-18+,27-20+,28-19+/t25-,29-,30-/m0/s1
InChIKeyPGVSCEJDFIHSQU-FQQFEEISSA-N
MW520.87 g/mol
LogP8.81
Rot. Bonds17

About (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal

(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal (PubChem CID 54589624) has the molecular formula C31H56O4Si and a molecular weight of 520.87 g/mol. Its IUPAC name is (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal.

Molecular Properties

Compound Name(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal
PubChem CID54589624
Molecular FormulaC31H56O4Si
Molecular Weight520.87 g/mol
Exact Mass520.39
IUPAC Name(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal
SMILESCC/C(C=O)=C\[C@H](CC)[C@@H](OCOC)[C@@H](C)/C=C(C)/C=C(/C=C(\CC)CO[Si](C)(C)C(C)(C)C)CC
InChIInChI=1S/C31H56O4Si/c1-13-26(19-28(15-3)22-35-36(11,12)31(7,8)9)18-24(5)17-25(6)30(34-23-33-10)29(16-4)20-27(14-2)21-32/h17-21,25,29-30H,13-16,22-23H2,1-12H3/b24-17+,26-18+,27-20+,28-19+/t25-,29-,30-/m0/s1
InChIKeyPGVSCEJDFIHSQU-FQQFEEISSA-N
XLogP8.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal with MolForge

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Related Compounds

(4E,6E,8R,9S,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-8,10-dimethyldodeca-4,6-dienal
CID 12991844
(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-17-(2-methoxyethoxymethoxy)-14,16-dimethyloctadeca-2,4,6,8,10,12-hexaenal
CID 134970330
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-10-(1-ethoxyethoxy)-2,4,6,8-tetramethyldeca-2,8-dienal
CID 10949974
(2E,4E,6E,10E,12E,14R,15S,16S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-15-(methoxymethoxy)-14,16-dimethyloctadeca-2,4,6,10,12-pentaenal
CID 12991848
(2Z,6R,7R,8E,10Z)-6-(methoxymethoxy)-3,7-dimethyl-12-tri(propan-2-yl)silyloxydodeca-2,8,10-trienal
CID 23242993
(2E,4S,5S,6S,7E,9E)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,8-triethyl-5-(methoxymethoxy)-6-methyldodeca-2,7,9-trienal
CID 44155371

Frequently Asked Questions

What is the IUPAC name of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal?
The IUPAC name of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal (CID 54589624) is (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal.
What is the SMILES notation for (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal?
The canonical SMILES for (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal is CC/C(C=O)=C\[C@H](CC)[C@@H](OCOC)[C@@H](C)/C=C(C)/C=C(/C=C(\CC)CO[Si](C)(C)C(C)(C)C)CC.
What is the InChIKey of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal?
The InChIKey is PGVSCEJDFIHSQU-FQQFEEISSA-N. The full InChI is InChI=1S/C31H56O4Si/c1-13-26(19-28(15-3)22-35-36(11,12)31(7,8)9)18-24(5)17-25(6)30(34-23-33-10)29(16-4)20-27(14-2)21-32/h17-21,25,29-30H,13-16,22-23H2,1-12H3/b24-17+,26-18+,27-20+,28-19+/t25-,29-,30-/m0/s1.
What are the key properties of (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal?
(2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal has a molecular weight of 520.87 g/mol, XLogP of 8.81, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S,6S,7E,9E,11E)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,10-triethyl-5-(methoxymethoxy)-6,8-dimethyltetradeca-2,7,9,11-tetraenal is sourced from PubChem (CID 54589624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).