5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one

C13H19F3O3 — CID 102227142

IUPAC5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one
SMILESCCCCC1CC(=O)C=CC1(OC)OCC(F)(F)F
InChIInChI=1S/C13H19F3O3/c1-3-4-5-10-8-11(17)6-7-12(10,18-2)19-9-13(14,15)16/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeySVDNQFBGYPNIIY-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.24
Rot. Bonds6

About 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one

5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one (PubChem CID 102227142) has the molecular formula C13H19F3O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one
PubChem CID102227142
Molecular FormulaC13H19F3O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one
SMILESCCCCC1CC(=O)C=CC1(OC)OCC(F)(F)F
InChIInChI=1S/C13H19F3O3/c1-3-4-5-10-8-11(17)6-7-12(10,18-2)19-9-13(14,15)16/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeySVDNQFBGYPNIIY-UHFFFAOYSA-N
XLogP3.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethoxy-6-pentyl-cyclohex-2-enone
CID 593724
6-Butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 14149172
5-Butyl-4,4-dimethoxycyclohex-2-en-1-one
CID 14149174
2-Cyclohexen-1-one, 4,4-diethoxy-5-ethyl-
CID 45094277

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one?
The IUPAC name of 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one (CID 102227142) is 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one?
The canonical SMILES for 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one is CCCCC1CC(=O)C=CC1(OC)OCC(F)(F)F.
What is the InChIKey of 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one?
The InChIKey is SVDNQFBGYPNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3/c1-3-4-5-10-8-11(17)6-7-12(10,18-2)19-9-13(14,15)16/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one?
5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one has a molecular weight of 280.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methoxy-4-(2,2,2-trifluoroethoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 102227142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).