(4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one

C11H15FO — CID 89027222

IUPAC(4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one
SMILESC/C=C\C(=C/C=C(\C)F)C(=O)CC
InChIInChI=1S/C11H15FO/c1-4-6-10(11(13)5-2)8-7-9(3)12/h4,6-8H,5H2,1-3H3/b6-4-,9-7+,10-8+
InChIKeyALIJUJIOXZDACK-DILYWIELSA-N
MW182.24 g/mol
LogP3.34
Rot. Bonds4

About (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one

(4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one (PubChem CID 89027222) has the molecular formula C11H15FO and a molecular weight of 182.24 g/mol. Its IUPAC name is (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one
PubChem CID89027222
Molecular FormulaC11H15FO
Molecular Weight182.24 g/mol
Exact Mass182.11
IUPAC Name(4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one
SMILESC/C=C\C(=C/C=C(\C)F)C(=O)CC
InChIInChI=1S/C11H15FO/c1-4-6-10(11(13)5-2)8-7-9(3)12/h4,6-8H,5H2,1-3H3/b6-4-,9-7+,10-8+
InChIKeyALIJUJIOXZDACK-DILYWIELSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one?
The IUPAC name of (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one (CID 89027222) is (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one is C/C=C\C(=C/C=C(\C)F)C(=O)CC.
What is the InChIKey of (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one?
The InChIKey is ALIJUJIOXZDACK-DILYWIELSA-N. The full InChI is InChI=1S/C11H15FO/c1-4-6-10(11(13)5-2)8-7-9(3)12/h4,6-8H,5H2,1-3H3/b6-4-,9-7+,10-8+.
What are the key properties of (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one?
(4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one has a molecular weight of 182.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-fluoro-4-[(Z)-prop-1-enyl]octa-4,6-dien-3-one is sourced from PubChem (CID 89027222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).