6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one

C17H23F3O2 — CID 163907038

IUPAC6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one
SMILESCOC1CC(C)(C)C(/C=C/C(C)=C/CC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C17H23F3O2/c1-11(8-9-17(18,19)20)6-7-13-12(2)15(21)14(22-5)10-16(13,3)4/h6-8,14H,9-10H2,1-5H3/b7-6+,11-8+
InChIKeyQOVCJSYWJJZLHZ-HRCSPUOPSA-N
MW316.36 g/mol
LogP4.77
Rot. Bonds4

About 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one

6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one (PubChem CID 163907038) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one
PubChem CID163907038
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one
SMILESCOC1CC(C)(C)C(/C=C/C(C)=C/CC(F)(F)F)=C(C)C1=O
InChIInChI=1S/C17H23F3O2/c1-11(8-9-17(18,19)20)6-7-13-12(2)15(21)14(22-5)10-16(13,3)4/h6-8,14H,9-10H2,1-5H3/b7-6+,11-8+
InChIKeyQOVCJSYWJJZLHZ-HRCSPUOPSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one?
The IUPAC name of 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one (CID 163907038) is 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one?
The canonical SMILES for 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one is COC1CC(C)(C)C(/C=C/C(C)=C/CC(F)(F)F)=C(C)C1=O.
What is the InChIKey of 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one?
The InChIKey is QOVCJSYWJJZLHZ-HRCSPUOPSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-11(8-9-17(18,19)20)6-7-13-12(2)15(21)14(22-5)10-16(13,3)4/h6-8,14H,9-10H2,1-5H3/b7-6+,11-8+.
What are the key properties of 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one?
6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one has a molecular weight of 316.36 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,4,4-trimethyl-3-[(1E,3E)-6,6,6-trifluoro-3-methylhexa-1,3-dienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 163907038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).