[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate

C15H23F3O2 — CID 10637388

IUPAC[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](C#CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H23F3O2/c1-6-7-8-13(20-11(2)19)12(15(16,17)18)9-10-14(3,4)5/h12-13H,6-8H2,1-5H3/t12-,13+/m1/s1
InChIKeyBKZKAEVTGSFTCH-OLZOCXBDSA-N
MW292.34 g/mol
LogP4.34
Rot. Bonds5

About [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate

[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate (PubChem CID 10637388) has the molecular formula C15H23F3O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate.

Molecular Properties

Compound Name[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate
PubChem CID10637388
Molecular FormulaC15H23F3O2
Molecular Weight292.34 g/mol
Exact Mass292.17
IUPAC Name[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](C#CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C15H23F3O2/c1-6-7-8-13(20-11(2)19)12(15(16,17)18)9-10-14(3,4)5/h12-13H,6-8H2,1-5H3/t12-,13+/m1/s1
InChIKeyBKZKAEVTGSFTCH-OLZOCXBDSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate
CID 135667469
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
[(5R,6R)-6-trimethylsilyldecan-5-yl] acetate
CID 11778033
[(4R,5S)-1-phenylmethoxy-4-(trifluoromethyl)non-2-yn-5-yl] benzoate
CID 10502120
1-acetyloxytetradecyl acetate
CID 88785738
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
3-hydroxyhexadecan-4-yl acetate
CID 59845354
1-methoxypentyl acetate
CID 18000534
hexan-2-yl acetate;methane
CID 159910641
chromium(2+);2-methanidyl-2-methylpropane;pentan-2-yl acetate
CID 88738634
3-methylheptan-2-yl acetate
CID 91461140
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254

Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate?
The IUPAC name of [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate (CID 10637388) is [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate.
What is the SMILES notation for [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate?
The canonical SMILES for [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate is CCCC[C@H](OC(C)=O)[C@@H](C#CC(C)(C)C)C(F)(F)F.
What is the InChIKey of [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate?
The InChIKey is BKZKAEVTGSFTCH-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23F3O2/c1-6-7-8-13(20-11(2)19)12(15(16,17)18)9-10-14(3,4)5/h12-13H,6-8H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate?
[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate has a molecular weight of 292.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate is sourced from PubChem (CID 10637388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).