4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial

C12H10F12O2 — CID 146309216

IUPAC4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial
SMILESO=CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O
InChIInChI=1S/C12H10F12O2/c13-7(14,3-1-5-25)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)4-2-6-26/h5-6H,1-4H2
InChIKeyIJXIPBVKFULHMQ-UHFFFAOYSA-N
MW414.19 g/mol
LogP4.76
Rot. Bonds11

About 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial

4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial (PubChem CID 146309216) has the molecular formula C12H10F12O2 and a molecular weight of 414.19 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial
PubChem CID146309216
Molecular FormulaC12H10F12O2
Molecular Weight414.19 g/mol
Exact Mass414.05
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial
SMILESO=CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O
InChIInChI=1S/C12H10F12O2/c13-7(14,3-1-5-25)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)4-2-6-26/h5-6H,1-4H2
InChIKeyIJXIPBVKFULHMQ-UHFFFAOYSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.19
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial 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

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanal
CID 122214727
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecanal
CID 15415170
1,1,2,2-tetrafluoro-5-oxopentane-1-sulfonic acid
CID 154473592
2,2-dimethylpentanedial
CID 15009267
oxo-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)tin
CID 11491355
12,12,13,13,13-pentafluorotridecanal
CID 14675646
(E)-3,3,4,4,5,5,6,6,7,7-decafluorododec-10-en-1-ol
CID 121403461
3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorodecane-1,10-diamine
CID 15061690
4,4,4-triaminobutanal
CID 88967225
(Z)-8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadec-4-en-1-ol
CID 102085727
(15E)-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluoroheptadeca-1,15-diene
CID 89419263
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorotridecanal
CID 11015174

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial (CID 146309216) is 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial is O=CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC=O.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial?
The InChIKey is IJXIPBVKFULHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F12O2/c13-7(14,3-1-5-25)9(17,18)11(21,22)12(23,24)10(19,20)8(15,16)4-2-6-26/h5-6H,1-4H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial?
4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial has a molecular weight of 414.19 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedial is sourced from PubChem (CID 146309216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).