1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one

C12H18F2O — CID 154992868

IUPAC1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one
SMILESCCC(=O)CC1CCCC/C=C\C1(F)F
InChIInChI=1S/C12H18F2O/c1-2-11(15)9-10-7-5-3-4-6-8-12(10,13)14/h6,8,10H,2-5,7,9H2,1H3/b8-6-
InChIKeyLIMSTOQKMHFJEZ-VURMDHGXSA-N
MW216.27 g/mol
LogP3.74
Rot. Bonds3

About 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one

1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one (PubChem CID 154992868) has the molecular formula C12H18F2O and a molecular weight of 216.27 g/mol. Its IUPAC name is 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one
PubChem CID154992868
Molecular FormulaC12H18F2O
Molecular Weight216.27 g/mol
Exact Mass216.13
IUPAC Name1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one
SMILESCCC(=O)CC1CCCC/C=C\C1(F)F
InChIInChI=1S/C12H18F2O/c1-2-11(15)9-10-7-5-3-4-6-8-12(10,13)14/h6,8,10H,2-5,7,9H2,1H3/b8-6-
InChIKeyLIMSTOQKMHFJEZ-VURMDHGXSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethyl-2-hydroxycyclopropyl)butan-2-one
CID 73028038
ethane;1-(4-ethylcyclohexyl)butan-2-one
CID 154679041
1-[(1R)-cyclohept-2-en-1-yl]propan-2-one
CID 101360407
ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
CID 95170239
10-ethylspiro[4.5]dec-3-ene
CID 54060600
2-(2,2-difluorocyclooct-3-yn-1-yl)-N-ethylacetamide
CID 166927418
butan-2-one;3,3-dimethylcyclohexene;2,2-dimethylpropane;methane
CID 158843817
1-[4-(ethylamino)cyclohexyl]butan-2-one
CID 89002199
2-cyclohex-2-en-1-yl-2-methylbutanoic acid
CID 112704157
1-(2-hydroxy-3,6-dihydrooxaborinin-6-yl)butan-2-one
CID 123380283
(2Z)-cyclodec-2-ene-1,1-dicarboxylic acid
CID 118323024
cyclonon-2-ene-1,1-dicarboxylic acid
CID 154315592

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one?
The IUPAC name of 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one (CID 154992868) is 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one.
What is the SMILES notation for 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one?
The canonical SMILES for 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one is CCC(=O)CC1CCCC/C=C\C1(F)F.
What is the InChIKey of 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one?
The InChIKey is LIMSTOQKMHFJEZ-VURMDHGXSA-N. The full InChI is InChI=1S/C12H18F2O/c1-2-11(15)9-10-7-5-3-4-6-8-12(10,13)14/h6,8,10H,2-5,7,9H2,1H3/b8-6-.
What are the key properties of 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one?
1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one has a molecular weight of 216.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-2,2-difluorocyclooct-3-en-1-yl]butan-2-one is sourced from PubChem (CID 154992868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).