(E)-7-fluoro-3,3-dimethylhept-4-en-2-one

C9H15FO — CID 13275791

IUPAC(E)-7-fluoro-3,3-dimethylhept-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/CCF
InChIInChI=1S/C9H15FO/c1-8(11)9(2,3)6-4-5-7-10/h4,6H,5,7H2,1-3H3/b6-4+
InChIKeyPLASFMXMRILGKX-GQCTYLIASA-N
MW158.22 g/mol
LogP2.52
Rot. Bonds4

About (E)-7-fluoro-3,3-dimethylhept-4-en-2-one

(E)-7-fluoro-3,3-dimethylhept-4-en-2-one (PubChem CID 13275791) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is (E)-7-fluoro-3,3-dimethylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-7-fluoro-3,3-dimethylhept-4-en-2-one
PubChem CID13275791
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name(E)-7-fluoro-3,3-dimethylhept-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/CCF
InChIInChI=1S/C9H15FO/c1-8(11)9(2,3)6-4-5-7-10/h4,6H,5,7H2,1-3H3/b6-4+
InChIKeyPLASFMXMRILGKX-GQCTYLIASA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.52
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 (E)-7-fluoro-3,3-dimethylhept-4-en-2-one?
The IUPAC name of (E)-7-fluoro-3,3-dimethylhept-4-en-2-one (CID 13275791) is (E)-7-fluoro-3,3-dimethylhept-4-en-2-one.
What is the SMILES notation for (E)-7-fluoro-3,3-dimethylhept-4-en-2-one?
The canonical SMILES for (E)-7-fluoro-3,3-dimethylhept-4-en-2-one is CC(=O)C(C)(C)/C=C/CCF.
What is the InChIKey of (E)-7-fluoro-3,3-dimethylhept-4-en-2-one?
The InChIKey is PLASFMXMRILGKX-GQCTYLIASA-N. The full InChI is InChI=1S/C9H15FO/c1-8(11)9(2,3)6-4-5-7-10/h4,6H,5,7H2,1-3H3/b6-4+.
What are the key properties of (E)-7-fluoro-3,3-dimethylhept-4-en-2-one?
(E)-7-fluoro-3,3-dimethylhept-4-en-2-one has a molecular weight of 158.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-fluoro-3,3-dimethylhept-4-en-2-one is sourced from PubChem (CID 13275791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).