(Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one

C16H25F3O2 — CID 167150840

IUPAC(Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one
SMILESCCC(CC(F)(F)F)/C(=C/C(=O)CC1CCCCC1)OC
InChIInChI=1S/C16H25F3O2/c1-3-13(11-16(17,18)19)15(21-2)10-14(20)9-12-7-5-4-6-8-12/h10,12-13H,3-9,11H2,1-2H3/b15-10-
InChIKeyYBKYLCSRYQWUHS-GDNBJRDFSA-N
MW306.37 g/mol
LogP5.03
Rot. Bonds7

About (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one

(Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one (PubChem CID 167150840) has the molecular formula C16H25F3O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one
PubChem CID167150840
Molecular FormulaC16H25F3O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name(Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one
SMILESCCC(CC(F)(F)F)/C(=C/C(=O)CC1CCCCC1)OC
InChIInChI=1S/C16H25F3O2/c1-3-13(11-16(17,18)19)15(21-2)10-14(20)9-12-7-5-4-6-8-12/h10,12-13H,3-9,11H2,1-2H3/b15-10-
InChIKeyYBKYLCSRYQWUHS-GDNBJRDFSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.03
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-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one?
The IUPAC name of (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one (CID 167150840) is (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one.
What is the SMILES notation for (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one?
The canonical SMILES for (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one is CCC(CC(F)(F)F)/C(=C/C(=O)CC1CCCCC1)OC.
What is the InChIKey of (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one?
The InChIKey is YBKYLCSRYQWUHS-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H25F3O2/c1-3-13(11-16(17,18)19)15(21-2)10-14(20)9-12-7-5-4-6-8-12/h10,12-13H,3-9,11H2,1-2H3/b15-10-.
What are the key properties of (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one?
(Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one has a molecular weight of 306.37 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclohexyl-5-ethyl-7,7,7-trifluoro-4-methoxyhept-3-en-2-one is sourced from PubChem (CID 167150840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).