2,2-difluoro-4-methylideneoctane-3,5-dione

C9H12F2O2 — CID 90444888

IUPAC2,2-difluoro-4-methylideneoctane-3,5-dione
SMILESC=C(C(=O)CCC)C(=O)C(C)(F)F
InChIInChI=1S/C9H12F2O2/c1-4-5-7(12)6(2)8(13)9(3,10)11/h2,4-5H2,1,3H3
InChIKeyKALPBBSJJHMPOB-UHFFFAOYSA-N
MW190.19 g/mol
LogP2.14
Rot. Bonds5

About 2,2-difluoro-4-methylideneoctane-3,5-dione

2,2-difluoro-4-methylideneoctane-3,5-dione (PubChem CID 90444888) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2,2-difluoro-4-methylideneoctane-3,5-dione.

Molecular Properties

Compound Name2,2-difluoro-4-methylideneoctane-3,5-dione
PubChem CID90444888
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2,2-difluoro-4-methylideneoctane-3,5-dione
SMILESC=C(C(=O)CCC)C(=O)C(C)(F)F
InChIInChI=1S/C9H12F2O2/c1-4-5-7(12)6(2)8(13)9(3,10)11/h2,4-5H2,1,3H3
InChIKeyKALPBBSJJHMPOB-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(Difluoromethylidene)-2-methyloct-1-en-3-one
CID 10012699
2-(Trifluoromethyl)dec-1-en-3-one
CID 10443532
5,6,6,7,7-Pentafluoro-2-methylhept-1-en-3-one
CID 23574039
6,6,7,7,8,8,9-Heptafluoro-2-methylnon-1-en-3-one;2-methylpentadec-1-en-3-one;tetrafluoromethane
CID 53775844
6,6,7-Trifluorooct-7-ene-2,4-dione
CID 58864048
1,1,1-Trifluoro-5-methylhex-5-ene-2,4-dione
CID 88942526
1,1,1-Trifluoro-3-methylidenedecane-2,4-dione
CID 89519417
1,1,1-Trifluoro-3-methylidenehexane-2,4-dione
CID 89519421
1,1,1-Trifluoro-3-methylideneheptane-2,4-dione
CID 89519424
2,2-Difluoro-4-methylideneundecane-3,5-dione
CID 90444883
2,2-Difluoro-4-methylideneheptane-3,5-dione
CID 90444886
5-Fluoro-3-methylidenehexane-2,4-dione
CID 90444889

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methylideneoctane-3,5-dione?
The IUPAC name of 2,2-difluoro-4-methylideneoctane-3,5-dione (CID 90444888) is 2,2-difluoro-4-methylideneoctane-3,5-dione.
What is the SMILES notation for 2,2-difluoro-4-methylideneoctane-3,5-dione?
The canonical SMILES for 2,2-difluoro-4-methylideneoctane-3,5-dione is C=C(C(=O)CCC)C(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-4-methylideneoctane-3,5-dione?
The InChIKey is KALPBBSJJHMPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-4-5-7(12)6(2)8(13)9(3,10)11/h2,4-5H2,1,3H3.
What are the key properties of 2,2-difluoro-4-methylideneoctane-3,5-dione?
2,2-difluoro-4-methylideneoctane-3,5-dione has a molecular weight of 190.19 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methylideneoctane-3,5-dione is sourced from PubChem (CID 90444888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).