(2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one

C20H36O2Si — CID 101374014

IUPAC(2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one
SMILESC/C=C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](C)CO[Si](CC)(CC)CC
InChIInChI=1S/C20H36O2Si/c1-7-11-12-13-14-15-20(21)19(6)16-18(5)17-22-23(8-2,9-3)10-4/h7,11-15,18-19H,8-10,16-17H2,1-6H3/b11-7+,13-12+,15-14+/t18-,19+/m1/s1
InChIKeyJKVDWULYCAXMFH-RTMLIKPVSA-N
MW336.59 g/mol
LogP5.93
Rot. Bonds12

About (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one

(2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one (PubChem CID 101374014) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one.

Molecular Properties

Compound Name(2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one
PubChem CID101374014
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one
SMILESC/C=C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](C)CO[Si](CC)(CC)CC
InChIInChI=1S/C20H36O2Si/c1-7-11-12-13-14-15-20(21)19(6)16-18(5)17-22-23(8-2,9-3)10-4/h7,11-15,18-19H,8-10,16-17H2,1-6H3/b11-7+,13-12+,15-14+/t18-,19+/m1/s1
InChIKeyJKVDWULYCAXMFH-RTMLIKPVSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one?
The IUPAC name of (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one (CID 101374014) is (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one.
What is the SMILES notation for (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one?
The canonical SMILES for (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one is C/C=C/C=C/C=C/C(=O)[C@@H](C)C[C@@H](C)CO[Si](CC)(CC)CC.
What is the InChIKey of (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one?
The InChIKey is JKVDWULYCAXMFH-RTMLIKPVSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-7-11-12-13-14-15-20(21)19(6)16-18(5)17-22-23(8-2,9-3)10-4/h7,11-15,18-19H,8-10,16-17H2,1-6H3/b11-7+,13-12+,15-14+/t18-,19+/m1/s1.
What are the key properties of (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one?
(2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one has a molecular weight of 336.59 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6E,8E,10E)-2,4-dimethyl-1-triethylsilyloxydodeca-6,8,10-trien-5-one is sourced from PubChem (CID 101374014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).