(Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one

C12H21FO2 — CID 166646207

IUPAC(Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one
SMILESCCC(CC)C(=O)/C=C(\OC)C(C)(C)F
InChIInChI=1S/C12H21FO2/c1-6-9(7-2)10(14)8-11(15-5)12(3,4)13/h8-9H,6-7H2,1-5H3/b11-8-
InChIKeyGYMOSSHALIZTRO-FLIBITNWSA-N
MW216.30 g/mol
LogP3.27
Rot. Bonds6

About (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one

(Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one (PubChem CID 166646207) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one.

Molecular Properties

Compound Name(Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one
PubChem CID166646207
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Name(Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one
SMILESCCC(CC)C(=O)/C=C(\OC)C(C)(C)F
InChIInChI=1S/C12H21FO2/c1-6-9(7-2)10(14)8-11(15-5)12(3,4)13/h8-9H,6-7H2,1-5H3/b11-8-
InChIKeyGYMOSSHALIZTRO-FLIBITNWSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.27
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)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one?
The IUPAC name of (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one (CID 166646207) is (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one.
What is the SMILES notation for (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one?
The canonical SMILES for (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one is CCC(CC)C(=O)/C=C(\OC)C(C)(C)F.
What is the InChIKey of (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one?
The InChIKey is GYMOSSHALIZTRO-FLIBITNWSA-N. The full InChI is InChI=1S/C12H21FO2/c1-6-9(7-2)10(14)8-11(15-5)12(3,4)13/h8-9H,6-7H2,1-5H3/b11-8-.
What are the key properties of (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one?
(Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one has a molecular weight of 216.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-7-fluoro-6-methoxy-7-methyloct-5-en-4-one is sourced from PubChem (CID 166646207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).