6,6-difluoro-2-methylhept-1-en-3-one

C8H12F2O — CID 123315097

IUPAC6,6-difluoro-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)(F)F
InChIInChI=1S/C8H12F2O/c1-6(2)7(11)4-5-8(3,9)10/h1,4-5H2,2-3H3
InChIKeyHDHWHUMJDNDDHE-UHFFFAOYSA-N
MW162.18 g/mol
LogP2.57
Rot. Bonds4

About 6,6-difluoro-2-methylhept-1-en-3-one

6,6-difluoro-2-methylhept-1-en-3-one (PubChem CID 123315097) has the molecular formula C8H12F2O and a molecular weight of 162.18 g/mol. Its IUPAC name is 6,6-difluoro-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name6,6-difluoro-2-methylhept-1-en-3-one
PubChem CID123315097
Molecular FormulaC8H12F2O
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name6,6-difluoro-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)CCC(C)(F)F
InChIInChI=1S/C8H12F2O/c1-6(2)7(11)4-5-8(3,9)10/h1,4-5H2,2-3H3
InChIKeyHDHWHUMJDNDDHE-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3,7-dimethyl-6-oxoocta-1,7-dien-3-yl) acetate
CID 78065069
6,6-difluoro-2-methylhex-1-en-3-one
CID 138702375
2,8,8-trimethyldec-1-ene-3,7-dione
CID 89037444
2,5,5,6,6-pentamethylhept-1-en-3-one
CID 130257344
5,5-difluorohexanoic acid
CID 53418167
2-methyloct-1-en-3-one
CID 12585814
6-hydroxy-2,10-dimethylundeca-1,10-diene-3,9-dione
CID 159462931
3-methyl-1-(2,2,2-trifluoroethylamino)but-3-en-2-one
CID 116588575
2-methylhentriacont-1-en-3-one
CID 153436335
2-methylnonadec-1-en-3-one
CID 150628128
2-methyltridec-1-en-3-one
CID 91110358
lithium 5-methyl-4-oxohex-5-enethioate
CID 122611503

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-methylhept-1-en-3-one?
The IUPAC name of 6,6-difluoro-2-methylhept-1-en-3-one (CID 123315097) is 6,6-difluoro-2-methylhept-1-en-3-one.
What is the SMILES notation for 6,6-difluoro-2-methylhept-1-en-3-one?
The canonical SMILES for 6,6-difluoro-2-methylhept-1-en-3-one is C=C(C)C(=O)CCC(C)(F)F.
What is the InChIKey of 6,6-difluoro-2-methylhept-1-en-3-one?
The InChIKey is HDHWHUMJDNDDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O/c1-6(2)7(11)4-5-8(3,9)10/h1,4-5H2,2-3H3.
What are the key properties of 6,6-difluoro-2-methylhept-1-en-3-one?
6,6-difluoro-2-methylhept-1-en-3-one has a molecular weight of 162.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-methylhept-1-en-3-one is sourced from PubChem (CID 123315097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).