(6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one

C19H36O2Si — CID 140765696

IUPAC(6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)CC=C(C)C
InChIInChI=1S/C19H36O2Si/c1-11-15(4)18(21-22(9,10)19(6,7)8)16(5)17(20)13-12-14(2)3/h11-12,16,18H,13H2,1-10H3/b15-11+/t16-,18-/m1/s1
InChIKeyZNCOJACFXYGHNB-OBCDOCMJSA-N
MW324.58 g/mol
LogP5.90
Rot. Bonds7

About (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one

(6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one (PubChem CID 140765696) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one.

Molecular Properties

Compound Name(6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one
PubChem CID140765696
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one
SMILESC/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)CC=C(C)C
InChIInChI=1S/C19H36O2Si/c1-11-15(4)18(21-22(9,10)19(6,7)8)16(5)17(20)13-12-14(2)3/h11-12,16,18H,13H2,1-10H3/b15-11+/t16-,18-/m1/s1
InChIKeyZNCOJACFXYGHNB-OBCDOCMJSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one?
The IUPAC name of (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one (CID 140765696) is (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one.
What is the SMILES notation for (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one?
The canonical SMILES for (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one is C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)CC=C(C)C.
What is the InChIKey of (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one?
The InChIKey is ZNCOJACFXYGHNB-OBCDOCMJSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-11-15(4)18(21-22(9,10)19(6,7)8)16(5)17(20)13-12-14(2)3/h11-12,16,18H,13H2,1-10H3/b15-11+/t16-,18-/m1/s1.
What are the key properties of (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one?
(6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one has a molecular weight of 324.58 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dien-5-one is sourced from PubChem (CID 140765696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).