(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one

C126H208O13Si4 — CID 160994080

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C=C/C/C=C\CC.C=CC[C@H]1C=CC(=O)/C1=C/C=C/CCCCC.C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](C/C=C\CC)O[Si](C)(C)C(C)(C)C.C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CC/C=C\C/C=C/C=O.CC/C=C\C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.CCCCC/C=C/C=O.CCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1
InChIInChI=1S/C22H38O2Si.C22H36O2Si.C16H22O.C16H20O.C14H30O2Si.C14H28O2Si.C8H14O.C8H12O.C6H8O/c2*1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;2*1-3-5-6-7-8-9-11-15-14(10-4-2)12-13-16(15)17;2*1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;2*1-2-3-4-5-6-7-8-9;1-5-2-3-6(7)4-5/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3;9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3;4,8-9,11-14H,2-3,5-7,10H2,1H3;4-6,8-9,11-14H,2-3,7,10H2,1H3;12-13H,7-11H2,1-6H3;8-9,12-13H,7,10-11H2,1-6H3;6-8H,2-5H2,1H3;3-4,6-8H,2,5H2,1H3;2-3,5H,4H2,1H3/b20-16+;11-10-,20-16+;9-8+,15-11+;6-5-,9-8+,15-11+;;9-8-;7-6+;4-3-,7-6+;/t2*18-,19-;2*14-;2*13-;;;5-/m000000..0/s1
InChIKeyTUZZABIVJKQIPH-VQODUWOQSA-N
MW2043.38 g/mol
LogP35.96
Rot. Bonds56

About (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one (PubChem CID 160994080) has the molecular formula C126H208O13Si4 and a molecular weight of 2043.38 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
PubChem CID160994080
Molecular FormulaC126H208O13Si4
Molecular Weight2043.38 g/mol
Exact Mass2041.47
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@H]1C=CC(=O)/C1=C/C=C/C/C=C\CC.C=CC[C@H]1C=CC(=O)/C1=C/C=C/CCCCC.C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](C/C=C\CC)O[Si](C)(C)C(C)(C)C.C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CC/C=C\C/C=C/C=O.CC/C=C\C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.CCCCC/C=C/C=O.CCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1
InChIInChI=1S/C22H38O2Si.C22H36O2Si.C16H22O.C16H20O.C14H30O2Si.C14H28O2Si.C8H14O.C8H12O.C6H8O/c2*1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;2*1-3-5-6-7-8-9-11-15-14(10-4-2)12-13-16(15)17;2*1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;2*1-2-3-4-5-6-7-8-9;1-5-2-3-6(7)4-5/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3;9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3;4,8-9,11-14H,2-3,5-7,10H2,1H3;4-6,8-9,11-14H,2-3,7,10H2,1H3;12-13H,7-11H2,1-6H3;8-9,12-13H,7,10-11H2,1-6H3;6-8H,2-5H2,1H3;3-4,6-8H,2,5H2,1H3;2-3,5H,4H2,1H3/b20-16+;11-10-,20-16+;9-8+,15-11+;6-5-,9-8+,15-11+;;9-8-;7-6+;4-3-,7-6+;/t2*18-,19-;2*14-;2*13-;;;5-/m000000..0/s1
InChIKeyTUZZABIVJKQIPH-VQODUWOQSA-N
XLogP35.96
TPSA190.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds56
Heavy Atoms143
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002043.38
LogP ≤ 535.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one (CID 160994080) is (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one is C=CC[C@H]1C=CC(=O)/C1=C/C=C/C/C=C\CC.C=CC[C@H]1C=CC(=O)/C1=C/C=C/CCCCC.C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](C/C=C\CC)O[Si](C)(C)C(C)(C)C.C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CC/C=C\C/C=C/C=O.CC/C=C\C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.CCCCC/C=C/C=O.CCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is TUZZABIVJKQIPH-VQODUWOQSA-N. The full InChI is InChI=1S/C22H38O2Si.C22H36O2Si.C16H22O.C16H20O.C14H30O2Si.C14H28O2Si.C8H14O.C8H12O.C6H8O/c2*1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;2*1-3-5-6-7-8-9-11-15-14(10-4-2)12-13-16(15)17;2*1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;2*1-2-3-4-5-6-7-8-9;1-5-2-3-6(7)4-5/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3;9-11,14,16-19H,2,8,12-13,15H2,1,3-7H3;4,8-9,11-14H,2-3,5-7,10H2,1H3;4-6,8-9,11-14H,2-3,7,10H2,1H3;12-13H,7-11H2,1-6H3;8-9,12-13H,7,10-11H2,1-6H3;6-8H,2-5H2,1H3;3-4,6-8H,2,5H2,1H3;2-3,5H,4H2,1H3/b20-16+;11-10-,20-16+;9-8+,15-11+;6-5-,9-8+,15-11+;;9-8-;7-6+;4-3-,7-6+;/t2*18-,19-;2*14-;2*13-;;;5-/m000000..0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one?
(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 2043.38 g/mol, XLogP of 35.96, 56 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enal;(4S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one;(2E,5Z)-octa-2,5-dienal;(4S,5E)-5-[(2E,5Z)-octa-2,5-dienylidene]-4-prop-2-enylcyclopent-2-en-1-one;(E)-oct-2-enal;(4S,5E)-5-[(E)-oct-2-enylidene]-4-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 160994080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).