[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate

C14H23F3O2 — CID 11369498

IUPAC[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate
SMILESCCCCCCCCC/C=C(/OC(C)=O)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-3-4-5-6-7-8-9-10-11-13(14(15,16)17)19-12(2)18/h11H,3-10H2,1-2H3/b13-11+
InChIKeyJCNOLQRCXHNDQK-ACCUITESSA-N
MW280.33 g/mol
LogP5.14
Rot. Bonds9

About [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate

[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate (PubChem CID 11369498) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate
PubChem CID11369498
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate
SMILESCCCCCCCCC/C=C(/OC(C)=O)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-3-4-5-6-7-8-9-10-11-13(14(15,16)17)19-12(2)18/h11H,3-10H2,1-2H3/b13-11+
InChIKeyJCNOLQRCXHNDQK-ACCUITESSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-1,1,1-trifluorodec-2-en-2-yl] acetate
CID 177488051
2-acetyloxyhexadec-2-enoic acid
CID 161169864
2-acetyloxydec-2-enoic acid
CID 54342046
[(3E)-icosa-1,3-dien-3-yl] acetate
CID 142750410
[(E)-2-ethylnon-2-enyl] acetate
CID 88547353
1,1,1-trifluoro-2-(trifluoromethyl)dec-2-ene
CID 123613644
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate
CID 174821254
(E)-2-[(E)-pentadec-2-en-2-yl]oxypentadec-2-ene
CID 90470665
(E)-2-methylhexadec-2-enamide
CID 87240184
2-methylnonacos-2-enamide
CID 141002865
2-methyldec-2-enyl acetate
CID 123999734

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate?
The IUPAC name of [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate (CID 11369498) is [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate?
The canonical SMILES for [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate is CCCCCCCCC/C=C(/OC(C)=O)C(F)(F)F.
What is the InChIKey of [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate?
The InChIKey is JCNOLQRCXHNDQK-ACCUITESSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-3-4-5-6-7-8-9-10-11-13(14(15,16)17)19-12(2)18/h11H,3-10H2,1-2H3/b13-11+.
What are the key properties of [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate?
[(E)-1,1,1-trifluorododec-2-en-2-yl] acetate has a molecular weight of 280.33 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluorododec-2-en-2-yl] acetate is sourced from PubChem (CID 11369498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).