(3E)-3-ethylidene-5,5-difluorohexane-2,4-dione

C8H10F2O2 — CID 59245148

IUPAC(3E)-3-ethylidene-5,5-difluorohexane-2,4-dione
SMILESC/C=C(\C(C)=O)C(=O)C(C)(F)F
InChIInChI=1S/C8H10F2O2/c1-4-6(5(2)11)7(12)8(3,9)10/h4H,1-3H3/b6-4+
InChIKeyXUHYQSGDCLPHAZ-GQCTYLIASA-N
MW176.16 g/mol
LogP1.75
Rot. Bonds3

About (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione

(3E)-3-ethylidene-5,5-difluorohexane-2,4-dione (PubChem CID 59245148) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-ethylidene-5,5-difluorohexane-2,4-dione
PubChem CID59245148
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name(3E)-3-ethylidene-5,5-difluorohexane-2,4-dione
SMILESC/C=C(\C(C)=O)C(=O)C(C)(F)F
InChIInChI=1S/C8H10F2O2/c1-4-6(5(2)11)7(12)8(3,9)10/h4H,1-3H3/b6-4+
InChIKeyXUHYQSGDCLPHAZ-GQCTYLIASA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione?
The IUPAC name of (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione (CID 59245148) is (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione.
What is the SMILES notation for (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione?
The canonical SMILES for (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione is C/C=C(\C(C)=O)C(=O)C(C)(F)F.
What is the InChIKey of (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione?
The InChIKey is XUHYQSGDCLPHAZ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H10F2O2/c1-4-6(5(2)11)7(12)8(3,9)10/h4H,1-3H3/b6-4+.
What are the key properties of (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione?
(3E)-3-ethylidene-5,5-difluorohexane-2,4-dione has a molecular weight of 176.16 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-5,5-difluorohexane-2,4-dione is sourced from PubChem (CID 59245148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).