(3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one

C15H25F3O2Si — CID 140537693

IUPAC(3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one
SMILESC=C/C(=C/C[C@H](O[Si](CC)(CC)CC)C(C)=O)C(F)(F)F
InChIInChI=1S/C15H25F3O2Si/c1-6-13(15(16,17)18)10-11-14(12(5)19)20-21(7-2,8-3)9-4/h6,10,14H,1,7-9,11H2,2-5H3/b13-10-/t14-/m0/s1
InChIKeyDVNRGEAKUMJOBD-ZVHGMHCTSA-N
MW322.44 g/mol
LogP5.03
Rot. Bonds9

About (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one

(3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one (PubChem CID 140537693) has the molecular formula C15H25F3O2Si and a molecular weight of 322.44 g/mol. Its IUPAC name is (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one.

Molecular Properties

Compound Name(3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one
PubChem CID140537693
Molecular FormulaC15H25F3O2Si
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name(3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one
SMILESC=C/C(=C/C[C@H](O[Si](CC)(CC)CC)C(C)=O)C(F)(F)F
InChIInChI=1S/C15H25F3O2Si/c1-6-13(15(16,17)18)10-11-14(12(5)19)20-21(7-2,8-3)9-4/h6,10,14H,1,7-9,11H2,2-5H3/b13-10-/t14-/m0/s1
InChIKeyDVNRGEAKUMJOBD-ZVHGMHCTSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-triethylsilyloxyhepta-4,6-dien-2-one
CID 71386610
(3E)-5-ethyl-6-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 163624463
ethyl (2S)-4-oxo-2-triethylsilyloxybutanoate
CID 11448351
triethylsilyl 2,2,2-trifluoroacetate
CID 11831178
methyl 2,2-dimethyl-3-triethylsilyloxypent-4-enoate
CID 11558120
tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
CID 135032781
(3E,5E)-6-iodo-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162565488
[(4R)-4-triethylsilyloxypentyl] prop-2-enoate
CID 141157496
methyl (3S,4R)-3,7-dimethyl-4-triethylsilyloxyoct-6-enoate
CID 10990672
(1E)-N-methyl-N-propan-2-yl-2-(trifluoromethyl)buta-1,3-dien-1-amine;propane
CID 156717514
[(3R)-2-oxopentan-3-yl] trifluoromethanesulfonate
CID 59038139
2-(dimethylamino)-7-methyl-4-(trifluoromethyl)octa-2,4-dienamide
CID 123467636

Frequently Asked Questions

What is the IUPAC name of (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one?
The IUPAC name of (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one (CID 140537693) is (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one.
What is the SMILES notation for (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one?
The canonical SMILES for (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one is C=C/C(=C/C[C@H](O[Si](CC)(CC)CC)C(C)=O)C(F)(F)F.
What is the InChIKey of (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one?
The InChIKey is DVNRGEAKUMJOBD-ZVHGMHCTSA-N. The full InChI is InChI=1S/C15H25F3O2Si/c1-6-13(15(16,17)18)10-11-14(12(5)19)20-21(7-2,8-3)9-4/h6,10,14H,1,7-9,11H2,2-5H3/b13-10-/t14-/m0/s1.
What are the key properties of (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one?
(3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one has a molecular weight of 322.44 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z)-3-triethylsilyloxy-6-(trifluoromethyl)octa-5,7-dien-2-one is sourced from PubChem (CID 140537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).