tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate

C24H42O4Si — CID 10982754

IUPACtert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
SMILESCC(=C\C(=O)OC(C)(C)C)/C=C(\C)C[C@H](C)CCCC[C@H]1OC(=O)[C@H]1[Si](C)(C)C
InChIInChI=1S/C24H42O4Si/c1-17(12-10-11-13-20-22(23(26)27-20)29(7,8)9)14-18(2)15-19(3)16-21(25)28-24(4,5)6/h15-17,20,22H,10-14H2,1-9H3/b18-15+,19-16+/t17-,20-,22+/m1/s1
InChIKeyKTWLDIZFOQRSEX-HFEKKSHESA-N
MW422.68 g/mol
LogP6.44
Rot. Bonds10

About tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate

tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate (PubChem CID 10982754) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
PubChem CID10982754
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Nametert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
SMILESCC(=C\C(=O)OC(C)(C)C)/C=C(\C)C[C@H](C)CCCC[C@H]1OC(=O)[C@H]1[Si](C)(C)C
InChIInChI=1S/C24H42O4Si/c1-17(12-10-11-13-20-22(23(26)27-20)29(7,8)9)14-18(2)15-19(3)16-21(25)28-24(4,5)6/h15-17,20,22H,10-14H2,1-9H3/b18-15+,19-16+/t17-,20-,22+/m1/s1
InChIKeyKTWLDIZFOQRSEX-HFEKKSHESA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', '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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Launch Full Analysis

Related Compounds

L 668411
CID 44153599
tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2S,3R)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
CID 100924171
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
Methyl 11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
CID 154734963
methyl (2E,4E)-11-[3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
CID 10382511
methyl (2E,4E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
CID 14139612
methyl (E)-11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate
CID 14770299
Methyl 11-[3-(methoxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundec-2-enoate
CID 53740801
Methyl 4-[2-[[3-[(2-methylpropan-2-yl)oxy]-5-oxocyclopenten-1-yl]methyl]-2-trimethylsilylcyclopropyl]but-2-enoate
CID 53791776
Methyl 11-(3-methoxymethyl-4-oxo-2-oxetanyl)3,5,7-trimethyl-2,4-undecadienoate
CID 54002481
Methyl 11-(3-hydroxymethyl-4-oxo-2-oxetanyl)-3,5,7-trimethyl-2,4-undecadienoate
CID 54079855
methyl (2E,4E)-11-[(2S,3S)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoate
CID 87146021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate (CID 10982754) is tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate is CC(=C\C(=O)OC(C)(C)C)/C=C(\C)C[C@H](C)CCCC[C@H]1OC(=O)[C@H]1[Si](C)(C)C.
What is the InChIKey of tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate?
The InChIKey is KTWLDIZFOQRSEX-HFEKKSHESA-N. The full InChI is InChI=1S/C24H42O4Si/c1-17(12-10-11-13-20-22(23(26)27-20)29(7,8)9)14-18(2)15-19(3)16-21(25)28-24(4,5)6/h15-17,20,22H,10-14H2,1-9H3/b18-15+,19-16+/t17-,20-,22+/m1/s1.
What are the key properties of tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate?
tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate has a molecular weight of 422.68 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate is sourced from PubChem (CID 10982754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).