(4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one

C26H42O2Si — CID 140749976

IUPAC(4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one
SMILESCC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O2Si/c1-7-8-9-10-13-16-19-24-23(20-21-25(24)27)18-15-12-11-14-17-22-28-29(5,6)26(2,3)4/h8-9,12-13,15-16,19-21,23H,7,10-11,14,17-18,22H2,1-6H3/b9-8-,15-12-,16-13+,24-19+/t23-/m0/s1
InChIKeyLWHADNWNALREPX-BUOVRTRPSA-N
MW414.71 g/mol
LogP7.72
Rot. Bonds12

About (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one

(4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one (PubChem CID 140749976) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one
PubChem CID140749976
Molecular FormulaC26H42O2Si
Molecular Weight414.71 g/mol
Exact Mass414.30
IUPAC Name(4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one
SMILESCC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O2Si/c1-7-8-9-10-13-16-19-24-23(20-21-25(24)27)18-15-12-11-14-17-22-28-29(5,6)26(2,3)4/h8-9,12-13,15-16,19-21,23H,7,10-11,14,17-18,22H2,1-6H3/b9-8-,15-12-,16-13+,24-19+/t23-/m0/s1
InChIKeyLWHADNWNALREPX-BUOVRTRPSA-N
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.71
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one?
The IUPAC name of (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one (CID 140749976) is (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one?
The canonical SMILES for (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one is CC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one?
The InChIKey is LWHADNWNALREPX-BUOVRTRPSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-7-8-9-10-13-16-19-24-23(20-21-25(24)27)18-15-12-11-14-17-22-28-29(5,6)26(2,3)4/h8-9,12-13,15-16,19-21,23H,7,10-11,14,17-18,22H2,1-6H3/b9-8-,15-12-,16-13+,24-19+/t23-/m0/s1.
What are the key properties of (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one?
(4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one has a molecular weight of 414.71 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-4-[(Z)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-5-[(2E,5Z)-octa-2,5-dienylidene]cyclopent-2-en-1-one is sourced from PubChem (CID 140749976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).