(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one

C12H17FO2 — CID 135190287

IUPAC(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one
SMILESC=C(/C=C\C=C(/C)C(C)=O)OC(F)CC
InChIInChI=1S/C12H17FO2/c1-5-12(13)15-10(3)8-6-7-9(2)11(4)14/h6-8,12H,3,5H2,1-2,4H3/b8-6-,9-7+
InChIKeyJFBQAYLIVVWVPQ-MKKAVFGOSA-N
MW212.26 g/mol
LogP3.31
Rot. Bonds6

About (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one

(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one (PubChem CID 135190287) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one
PubChem CID135190287
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Name(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one
SMILESC=C(/C=C\C=C(/C)C(C)=O)OC(F)CC
InChIInChI=1S/C12H17FO2/c1-5-12(13)15-10(3)8-6-7-9(2)11(4)14/h6-8,12H,3,5H2,1-2,4H3/b8-6-,9-7+
InChIKeyJFBQAYLIVVWVPQ-MKKAVFGOSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 53.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one (CID 135190287) is (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one is C=C(/C=C\C=C(/C)C(C)=O)OC(F)CC.
What is the InChIKey of (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one?
The InChIKey is JFBQAYLIVVWVPQ-MKKAVFGOSA-N. The full InChI is InChI=1S/C12H17FO2/c1-5-12(13)15-10(3)8-6-7-9(2)11(4)14/h6-8,12H,3,5H2,1-2,4H3/b8-6-,9-7+.
What are the key properties of (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one?
(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one has a molecular weight of 212.26 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one is sourced from PubChem (CID 135190287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).