(Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one

C8H11F3O2 — CID 164673028

IUPAC(Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one
SMILESCCCC(=O)/C=C(\OC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-4-6(12)5-7(13-2)8(9,10)11/h5H,3-4H2,1-2H3/b7-5-
InChIKeyJYCJBVWSWPOQQP-ALCCZGGFSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds4

About (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one

(Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one (PubChem CID 164673028) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one
PubChem CID164673028
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name(Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one
SMILESCCCC(=O)/C=C(\OC)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-4-6(12)5-7(13-2)8(9,10)11/h5H,3-4H2,1-2H3/b7-5-
InChIKeyJYCJBVWSWPOQQP-ALCCZGGFSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
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-methoxyhept-2-en-4-one?
The IUPAC name of (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one (CID 164673028) is (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one is CCCC(=O)/C=C(\OC)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one?
The InChIKey is JYCJBVWSWPOQQP-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-4-6(12)5-7(13-2)8(9,10)11/h5H,3-4H2,1-2H3/b7-5-.
What are the key properties of (Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one?
(Z)-1,1,1-trifluoro-2-methoxyhept-2-en-4-one has a molecular weight of 196.17 g/mol, XLogP of 2.45, 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-methoxyhept-2-en-4-one is sourced from PubChem (CID 164673028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).