(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate

C12H17F3O2 — CID 549682

IUPAC(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate
SMILESC=C(C)C(CC=C(C)C)COC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2/c1-8(2)5-6-10(9(3)4)7-17-11(16)12(13,14)15/h5,10H,3,6-7H2,1-2,4H3
InChIKeyNMBAKMPLONJXSQ-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.64
Rot. Bonds5

About (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate

(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate (PubChem CID 549682) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate
PubChem CID549682
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate
SMILESC=C(C)C(CC=C(C)C)COC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2/c1-8(2)5-6-10(9(3)4)7-17-11(16)12(13,14)15/h5,10H,3,6-7H2,1-2,4H3
InChIKeyNMBAKMPLONJXSQ-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.64
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

[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate
CID 87232659
dipotassium;hydride;3-methylbut-2-enoic acid;(5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate;(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 3-methylbut-2-enoate;oxido formate
CID 160842500
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
2-carbamoylnonyl 2,2,2-trifluoroacetate
CID 175385000
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
2-(propylamino)butyl 2,2,2-trifluoroacetate
CID 82532524
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
(2-amino-3-bromo-4-methylpentyl) 2,2,2-trifluoroacetate
CID 174931876
(3S)-2,6-dimethylhepta-1,5-dien-3-ol
CID 12774566
[(4E)-4-methoxyimino-2,3-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate
CID 91694977
8-methyl-5-(3-methylbut-2-enyl)non-7-ene-2,4-dione
CID 100956080

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate?
The IUPAC name of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate (CID 549682) is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate is C=C(C)C(CC=C(C)C)COC(=O)C(F)(F)F.
What is the InChIKey of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate?
The InChIKey is NMBAKMPLONJXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-8(2)5-6-10(9(3)4)7-17-11(16)12(13,14)15/h5,10H,3,6-7H2,1-2,4H3.
What are the key properties of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate?
(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate has a molecular weight of 250.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 549682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).