(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

C14H19F3O2 — CID 162410361

IUPAC(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)COC(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(18)9-19-14(15,16)17/h5-7,12H,4,8-9H2,1-3H3/b7-6+
InChIKeyBCOAJPYCSXSNBH-VOTSOKGWSA-N
MW276.30 g/mol
LogP4.03
Rot. Bonds4

About (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 162410361) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID162410361
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)COC(F)(F)F
InChIInChI=1S/C14H19F3O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(18)9-19-14(15,16)17/h5-7,12H,4,8-9H2,1-3H3/b7-6+
InChIKeyBCOAJPYCSXSNBH-VOTSOKGWSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 162410361) is (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is CC1=CCCC(C)(C)C1/C=C/C(=O)COC(F)(F)F.
What is the InChIKey of (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is BCOAJPYCSXSNBH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(18)9-19-14(15,16)17/h5-7,12H,4,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
(E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 276.30 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(trifluoromethoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 162410361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).