[(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate

C14H23F3O2 — CID 135667469

IUPAC[(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@H](/C=C\C(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-5-6-7-13(19-11(4)18)12(14(15,16)17)9-8-10(2)3/h8-10,12-13H,5-7H2,1-4H3/b9-8-/t12-,13-/m0/s1
InChIKeyXKDGCBAXQGQTAB-MYSQMOAQSA-N
MW280.33 g/mol
LogP4.50
Rot. Bonds7

About [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate

[(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate (PubChem CID 135667469) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate.

Molecular Properties

Compound Name[(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate
PubChem CID135667469
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name[(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@H](/C=C\C(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-5-6-7-13(19-11(4)18)12(14(15,16)17)9-8-10(2)3/h8-10,12-13H,5-7H2,1-4H3/b9-8-/t12-,13-/m0/s1
InChIKeyXKDGCBAXQGQTAB-MYSQMOAQSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5S,6R)-9,9-dimethyl-6-(trifluoromethyl)dec-7-yn-5-yl] acetate
CID 10637388
[(5R,6R)-6-trimethylsilyldecan-5-yl] acetate
CID 11778033
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
hexan-2-yl acetate;methane
CID 159910641
3-methylheptan-2-yl acetate
CID 91461140
[(E)-2,6-dimethylhept-4-en-3-yl] acetate
CID 24741676
[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate
CID 10573856
1-hexan-2-yloxyethyl acetate
CID 87208887
3-hydroxyhexadecan-4-yl acetate
CID 59845354
1-methoxypentyl acetate
CID 18000534
2-aminododec-8-en-3-yl acetate
CID 163107769
pentacosan-2-yl acetate
CID 173416941

Frequently Asked Questions

What is the IUPAC name of [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate?
The IUPAC name of [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate (CID 135667469) is [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate.
What is the SMILES notation for [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate?
The canonical SMILES for [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate is CCCC[C@H](OC(C)=O)[C@H](/C=C\C(C)C)C(F)(F)F.
What is the InChIKey of [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate?
The InChIKey is XKDGCBAXQGQTAB-MYSQMOAQSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-5-6-7-13(19-11(4)18)12(14(15,16)17)9-8-10(2)3/h8-10,12-13H,5-7H2,1-4H3/b9-8-/t12-,13-/m0/s1.
What are the key properties of [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate?
[(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate has a molecular weight of 280.33 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,5S,6S)-9-methyl-6-(trifluoromethyl)dec-7-en-5-yl] acetate is sourced from PubChem (CID 135667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).