2-fluorohepta-1,6-dien-3-one

C7H9FO — CID 12036165

IUPAC2-fluorohepta-1,6-dien-3-one
SMILESC=CCCC(=O)C(=C)F
InChIInChI=1S/C7H9FO/c1-3-4-5-7(9)6(2)8/h3H,1-2,4-5H2
InChIKeyDBRVWFAKSLTOFY-UHFFFAOYSA-N
MW128.15 g/mol
LogP2.00
Rot. Bonds4

About 2-fluorohepta-1,6-dien-3-one

2-fluorohepta-1,6-dien-3-one (PubChem CID 12036165) has the molecular formula C7H9FO and a molecular weight of 128.15 g/mol. Its IUPAC name is 2-fluorohepta-1,6-dien-3-one.

Molecular Properties

Compound Name2-fluorohepta-1,6-dien-3-one
PubChem CID12036165
Molecular FormulaC7H9FO
Molecular Weight128.15 g/mol
Exact Mass128.06
IUPAC Name2-fluorohepta-1,6-dien-3-one
SMILESC=CCCC(=O)C(=C)F
InChIInChI=1S/C7H9FO/c1-3-4-5-7(9)6(2)8/h3H,1-2,4-5H2
InChIKeyDBRVWFAKSLTOFY-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.15
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluorohepta-1,6-dien-3-one?
The IUPAC name of 2-fluorohepta-1,6-dien-3-one (CID 12036165) is 2-fluorohepta-1,6-dien-3-one.
What is the SMILES notation for 2-fluorohepta-1,6-dien-3-one?
The canonical SMILES for 2-fluorohepta-1,6-dien-3-one is C=CCCC(=O)C(=C)F.
What is the InChIKey of 2-fluorohepta-1,6-dien-3-one?
The InChIKey is DBRVWFAKSLTOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FO/c1-3-4-5-7(9)6(2)8/h3H,1-2,4-5H2.
What are the key properties of 2-fluorohepta-1,6-dien-3-one?
2-fluorohepta-1,6-dien-3-one has a molecular weight of 128.15 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorohepta-1,6-dien-3-one is sourced from PubChem (CID 12036165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).