6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one

C12H7F15O — CID 14112690

IUPAC6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one
SMILESC=CCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F15O/c1-2-3-4-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H,1,3-4H2
InChIKeyYVZUSRYUTOOJIU-UHFFFAOYSA-N
MW452.16 g/mol
LogP5.90
Rot. Bonds9

About 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one

6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one (PubChem CID 14112690) has the molecular formula C12H7F15O and a molecular weight of 452.16 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one
PubChem CID14112690
Molecular FormulaC12H7F15O
Molecular Weight452.16 g/mol
Exact Mass452.03
IUPAC Name6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one
SMILESC=CCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H7F15O/c1-2-3-4-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H,1,3-4H2
InChIKeyYVZUSRYUTOOJIU-UHFFFAOYSA-N
XLogP5.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.16
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one?
The IUPAC name of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one (CID 14112690) is 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one.
What is the SMILES notation for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one?
The canonical SMILES for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one is C=CCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one?
The InChIKey is YVZUSRYUTOOJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F15O/c1-2-3-4-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2H,1,3-4H2.
What are the key properties of 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one?
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one has a molecular weight of 452.16 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluorododec-1-en-5-one is sourced from PubChem (CID 14112690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).