(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal

C13H12F12O — CID 15048144

IUPAC(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal
SMILESCCCCC/C(C=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F12O/c1-2-3-4-5-7(6-26)8(14)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)25/h6H,2-5H2,1H3/b8-7+
InChIKeySIPHTAACLPGCEZ-BQYQJAHWSA-N
MW412.21 g/mol
LogP6.09
Rot. Bonds9

About (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal

(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal (PubChem CID 15048144) has the molecular formula C13H12F12O and a molecular weight of 412.21 g/mol. Its IUPAC name is (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal.

Molecular Properties

Compound Name(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal
PubChem CID15048144
Molecular FormulaC13H12F12O
Molecular Weight412.21 g/mol
Exact Mass412.07
IUPAC Name(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal
SMILESCCCCC/C(C=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H12F12O/c1-2-3-4-5-7(6-26)8(14)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)25/h6H,2-5H2,1H3/b8-7+
InChIKeySIPHTAACLPGCEZ-BQYQJAHWSA-N
XLogP6.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.21
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-hexoxyhex-1-ene
CID 175759743
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid;undecanoic acid
CID 175195859
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
CID 20979428
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
1,2,3,3,4,4,5,5,5-nonafluoro-1-pentoxypent-1-ene
CID 175759689
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-pentylnonanamide
CID 4165117
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N,N-dihexylnonanamide
CID 2748490
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodohexadec-7-ene
CID 11093095
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 4072472
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N,N-di(nonyl)nonanamide
CID 3387075

Frequently Asked Questions

What is the IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal?
The IUPAC name of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal (CID 15048144) is (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal.
What is the SMILES notation for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal?
The canonical SMILES for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal is CCCCC/C(C=O)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal?
The InChIKey is SIPHTAACLPGCEZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12F12O/c1-2-3-4-5-7(6-26)8(14)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)25/h6H,2-5H2,1H3/b8-7+.
What are the key properties of (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal?
(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal has a molecular weight of 412.21 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal is sourced from PubChem (CID 15048144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).