(2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one

C19H34O2Si — CID 10615854

IUPAC(2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one
SMILESC/C=C/C=C/C[C@@H](C)CC(=O)/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-8-9-10-11-13-17(2)16-18(20)14-12-15-21-22(6,7)19(3,4)5/h8-12,14,17H,13,15-16H2,1-7H3/b9-8+,11-10+,14-12-/t17-/m1/s1
InChIKeyCNHOATJBVBMAJN-VAAXHMGHSA-N
MW322.56 g/mol
LogP5.68
Rot. Bonds9

About (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one

(2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one (PubChem CID 10615854) has the molecular formula C19H34O2Si and a molecular weight of 322.56 g/mol. Its IUPAC name is (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one.

Molecular Properties

Compound Name(2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one
PubChem CID10615854
Molecular FormulaC19H34O2Si
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name(2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one
SMILESC/C=C/C=C/C[C@@H](C)CC(=O)/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-8-9-10-11-13-17(2)16-18(20)14-12-15-21-22(6,7)19(3,4)5/h8-12,14,17H,13,15-16H2,1-7H3/b9-8+,11-10+,14-12-/t17-/m1/s1
InChIKeyCNHOATJBVBMAJN-VAAXHMGHSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.68
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 (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one?
The IUPAC name of (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one (CID 10615854) is (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one.
What is the SMILES notation for (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one?
The canonical SMILES for (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one is C/C=C/C=C/C[C@@H](C)CC(=O)/C=C\CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one?
The InChIKey is CNHOATJBVBMAJN-VAAXHMGHSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-8-9-10-11-13-17(2)16-18(20)14-12-15-21-22(6,7)19(3,4)5/h8-12,14,17H,13,15-16H2,1-7H3/b9-8+,11-10+,14-12-/t17-/m1/s1.
What are the key properties of (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one?
(2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one has a molecular weight of 322.56 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6R,8E,10E)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one is sourced from PubChem (CID 10615854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).