1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one

C7F12O — CID 140982615

IUPAC1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one
SMILESO=C(C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F12O/c8-1(3(9)10)2(20)4(11,12)5(13,14)6(15,16)7(17,18)19
InChIKeyCEFOGRVRLYVBOE-UHFFFAOYSA-N
MW328.05 g/mol
LogP4.10
Rot. Bonds4

About 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one

1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one (PubChem CID 140982615) has the molecular formula C7F12O and a molecular weight of 328.05 g/mol. Its IUPAC name is 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one.

Molecular Properties

Compound Name1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one
PubChem CID140982615
Molecular FormulaC7F12O
Molecular Weight328.05 g/mol
Exact Mass327.98
IUPAC Name1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one
SMILESO=C(C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7F12O/c8-1(3(9)10)2(20)4(11,12)5(13,14)6(15,16)7(17,18)19
InChIKeyCEFOGRVRLYVBOE-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.05
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,6,7,7-Nonafluoro-5-oxohept-6-enoyl fluoride
CID 54090538
1,1,2,4,4,5,5,5-Octafluoropent-1-en-3-one
CID 87857111
1,1,2,3,3,5,5,6,7,7-Decafluorohepta-1,6-dien-4-one
CID 88654491
2,4,4,5,5,6,6,6-Octafluorohex-1-ene-1,3-dione
CID 88838648
1,1,2,4,4,5,5,6,6,6-Decafluorohex-1-en-3-one
CID 140982614
1,1,1,3,3,4,4,6,7,7-Decafluorohept-6-ene-2,5-dione
CID 172762743

Frequently Asked Questions

What is the IUPAC name of 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one?
The IUPAC name of 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one (CID 140982615) is 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one.
What is the SMILES notation for 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one?
The canonical SMILES for 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one is O=C(C(F)=C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one?
The InChIKey is CEFOGRVRLYVBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F12O/c8-1(3(9)10)2(20)4(11,12)5(13,14)6(15,16)7(17,18)19.
What are the key properties of 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one?
1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one has a molecular weight of 328.05 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-en-3-one is sourced from PubChem (CID 140982615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).