[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate

C27H36O3Si — CID 102211153

IUPAC[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H](C)/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O3Si/c1-6-7-10-21-26(28)30-23(2)16-15-22-29-31(27(3,4)5,24-17-11-8-12-18-24)25-19-13-9-14-20-25/h6,8-9,11-20,23H,1,7,10,21-22H2,2-5H3/b16-15+/t23-/m0/s1
InChIKeyNJAMXAFSIUJBDR-TVXVBNPNSA-N
MW436.67 g/mol
LogP5.41
Rot. Bonds11

About [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate

[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate (PubChem CID 102211153) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate.

Molecular Properties

Compound Name[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate
PubChem CID102211153
Molecular FormulaC27H36O3Si
Molecular Weight436.67 g/mol
Exact Mass436.24
IUPAC Name[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H](C)/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O3Si/c1-6-7-10-21-26(28)30-23(2)16-15-22-29-31(27(3,4)5,24-17-11-8-12-18-24)25-19-13-9-14-20-25/h6,8-9,11-20,23H,1,7,10,21-22H2,2-5H3/b16-15+/t23-/m0/s1
InChIKeyNJAMXAFSIUJBDR-TVXVBNPNSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.41
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

(E,2R)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-ol
CID 25223642
(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enoic acid
CID 23117699
[1-[tert-butyl(diphenyl)silyl]oxy-3-prop-2-enoxypropan-2-yl] hexadecanoate
CID 10919152
4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl 2-methylpropanoate
CID 66656955
[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate
CID 134938019
tert-butyl-diphenyl-undec-10-enoxysilane
CID 25058521
[(Z,4S)-4-[tert-butyl(diphenyl)silyl]oxypent-2-enyl] methyl carbonate
CID 101376664
(E)-6-[tert-butyl(diphenyl)silyl]oxyhex-4-enal
CID 11089492
12-[tert-butyl(diphenyl)silyl]oxydodec-1-en-6-ol
CID 168962199
prop-2-enyl (2S)-2-[tert-butyl(diphenyl)silyl]oxypropanoate
CID 11079127
(E)-4-[tert-butyl(diphenyl)silyl]oxybut-2-enal
CID 10860332
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate?
The IUPAC name of [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate (CID 102211153) is [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate.
What is the SMILES notation for [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate?
The canonical SMILES for [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate is C=CCCCC(=O)O[C@@H](C)/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate?
The InChIKey is NJAMXAFSIUJBDR-TVXVBNPNSA-N. The full InChI is InChI=1S/C27H36O3Si/c1-6-7-10-21-26(28)30-23(2)16-15-22-29-31(27(3,4)5,24-17-11-8-12-18-24)25-19-13-9-14-20-25/h6,8-9,11-20,23H,1,7,10,21-22H2,2-5H3/b16-15+/t23-/m0/s1.
What are the key properties of [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate?
[(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate has a molecular weight of 436.67 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-[tert-butyl(diphenyl)silyl]oxypent-3-en-2-yl] hex-5-enoate is sourced from PubChem (CID 102211153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).