7-fluoro-3-methylhept-4-en-2-one

C8H13FO — CID 71330214

IUPAC7-fluoro-3-methylhept-4-en-2-one
SMILESCC(=O)C(C)C=CCCF
InChIInChI=1S/C8H13FO/c1-7(8(2)10)5-3-4-6-9/h3,5,7H,4,6H2,1-2H3
InChIKeyIQCRZCVCHRNGNT-UHFFFAOYSA-N
MW144.19 g/mol
LogP2.13
Rot. Bonds4

About 7-fluoro-3-methylhept-4-en-2-one

7-fluoro-3-methylhept-4-en-2-one (PubChem CID 71330214) has the molecular formula C8H13FO and a molecular weight of 144.19 g/mol. Its IUPAC name is 7-fluoro-3-methylhept-4-en-2-one.

Molecular Properties

Compound Name7-fluoro-3-methylhept-4-en-2-one
PubChem CID71330214
Molecular FormulaC8H13FO
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Name7-fluoro-3-methylhept-4-en-2-one
SMILESCC(=O)C(C)C=CCCF
InChIInChI=1S/C8H13FO/c1-7(8(2)10)5-3-4-6-9/h3,5,7H,4,6H2,1-2H3
InChIKeyIQCRZCVCHRNGNT-UHFFFAOYSA-N
XLogP2.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methylhept-4-en-2-one?
The IUPAC name of 7-fluoro-3-methylhept-4-en-2-one (CID 71330214) is 7-fluoro-3-methylhept-4-en-2-one.
What is the SMILES notation for 7-fluoro-3-methylhept-4-en-2-one?
The canonical SMILES for 7-fluoro-3-methylhept-4-en-2-one is CC(=O)C(C)C=CCCF.
What is the InChIKey of 7-fluoro-3-methylhept-4-en-2-one?
The InChIKey is IQCRZCVCHRNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO/c1-7(8(2)10)5-3-4-6-9/h3,5,7H,4,6H2,1-2H3.
What are the key properties of 7-fluoro-3-methylhept-4-en-2-one?
7-fluoro-3-methylhept-4-en-2-one has a molecular weight of 144.19 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methylhept-4-en-2-one is sourced from PubChem (CID 71330214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).