(Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one

C9H13F3O2 — CID 164673115

IUPAC(Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one
SMILESCO/C(=C\C(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-6(2)4-7(13)5-8(14-3)9(10,11)12/h5-6H,4H2,1-3H3/b8-5-
InChIKeyWJXJNEOTVHUMCY-YVMONPNESA-N
MW210.19 g/mol
LogP2.69
Rot. Bonds4

About (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one

(Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one (PubChem CID 164673115) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one
PubChem CID164673115
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one
SMILESCO/C(=C\C(=O)CC(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-6(2)4-7(13)5-8(14-3)9(10,11)12/h5-6H,4H2,1-3H3/b8-5-
InChIKeyWJXJNEOTVHUMCY-YVMONPNESA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one?
The IUPAC name of (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one (CID 164673115) is (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one is CO/C(=C\C(=O)CC(C)C)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one?
The InChIKey is WJXJNEOTVHUMCY-YVMONPNESA-N. The full InChI is InChI=1S/C9H13F3O2/c1-6(2)4-7(13)5-8(14-3)9(10,11)12/h5-6H,4H2,1-3H3/b8-5-.
What are the key properties of (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one?
(Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one has a molecular weight of 210.19 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-2-methoxy-6-methylhept-2-en-4-one is sourced from PubChem (CID 164673115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).