(3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one

C22H38O2Si — CID 11272035

IUPAC(3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one
SMILESCCCCC[C@@H](/C=C/C=C/C=C/C=C/C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O2Si/c1-8-9-14-18-21(24-25(6,7)22(3,4)5)19-16-13-11-10-12-15-17-20(2)23/h10-13,15-17,19,21H,8-9,14,18H2,1-7H3/b12-10+,13-11+,17-15+,19-16+/t21-/m0/s1
InChIKeyATGUWMKTXKQVNT-VTPNVDFNSA-N
MW362.63 g/mol
LogP6.77
Rot. Bonds11

About (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one

(3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one (PubChem CID 11272035) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one
PubChem CID11272035
Molecular FormulaC22H38O2Si
Molecular Weight362.63 g/mol
Exact Mass362.26
IUPAC Name(3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one
SMILESCCCCC[C@@H](/C=C/C=C/C=C/C=C/C(C)=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O2Si/c1-8-9-14-18-21(24-25(6,7)22(3,4)5)19-16-13-11-10-12-15-17-20(2)23/h10-13,15-17,19,21H,8-9,14,18H2,1-7H3/b12-10+,13-11+,17-15+,19-16+/t21-/m0/s1
InChIKeyATGUWMKTXKQVNT-VTPNVDFNSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 56.77
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one?
The IUPAC name of (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one (CID 11272035) is (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one.
What is the SMILES notation for (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one?
The canonical SMILES for (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one is CCCCC[C@@H](/C=C/C=C/C=C/C=C/C(C)=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one?
The InChIKey is ATGUWMKTXKQVNT-VTPNVDFNSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-8-9-14-18-21(24-25(6,7)22(3,4)5)19-16-13-11-10-12-15-17-20(2)23/h10-13,15-17,19,21H,8-9,14,18H2,1-7H3/b12-10+,13-11+,17-15+,19-16+/t21-/m0/s1.
What are the key properties of (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one?
(3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one has a molecular weight of 362.63 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9E,11S)-11-[tert-butyl(dimethyl)silyl]oxyhexadeca-3,5,7,9-tetraen-2-one is sourced from PubChem (CID 11272035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).