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

C12H18F2O2 — CID 90444883

IUPAC2,2-difluoro-4-methylideneundecane-3,5-dione
SMILESC=C(C(=O)CCCCCC)C(=O)C(C)(F)F
InChIInChI=1S/C12H18F2O2/c1-4-5-6-7-8-10(15)9(2)11(16)12(3,13)14/h2,4-8H2,1,3H3
InChIKeyDMAFITQRYDMFQJ-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.31
Rot. Bonds8

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

2,2-difluoro-4-methylideneundecane-3,5-dione (PubChem CID 90444883) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is 2,2-difluoro-4-methylideneundecane-3,5-dione.

Molecular Properties

Compound Name2,2-difluoro-4-methylideneundecane-3,5-dione
PubChem CID90444883
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name2,2-difluoro-4-methylideneundecane-3,5-dione
SMILESC=C(C(=O)CCCCCC)C(=O)C(C)(F)F
InChIInChI=1S/C12H18F2O2/c1-4-5-6-7-8-10(15)9(2)11(16)12(3,13)14/h2,4-8H2,1,3H3
InChIKeyDMAFITQRYDMFQJ-UHFFFAOYSA-N
XLogP3.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methylideneundecane-3,5-dione?
The IUPAC name of 2,2-difluoro-4-methylideneundecane-3,5-dione (CID 90444883) is 2,2-difluoro-4-methylideneundecane-3,5-dione.
What is the SMILES notation for 2,2-difluoro-4-methylideneundecane-3,5-dione?
The canonical SMILES for 2,2-difluoro-4-methylideneundecane-3,5-dione is C=C(C(=O)CCCCCC)C(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-4-methylideneundecane-3,5-dione?
The InChIKey is DMAFITQRYDMFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-4-5-6-7-8-10(15)9(2)11(16)12(3,13)14/h2,4-8H2,1,3H3.
What are the key properties of 2,2-difluoro-4-methylideneundecane-3,5-dione?
2,2-difluoro-4-methylideneundecane-3,5-dione has a molecular weight of 232.27 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methylideneundecane-3,5-dione is sourced from PubChem (CID 90444883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).