diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate

C13H21F6O4P — CID 134932320

IUPACdiethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CCC(C)C)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F6O4P/c1-5-21-24(20,22-6-2)23-10(8-7-9(3)4)11(14)12(15,16)13(17,18)19/h9H,5-8H2,1-4H3/b11-10+
InChIKeyQTAXXKZZTVFQJA-ZHACJKMWSA-N
MW386.27 g/mol
LogP6.00
Rot. Bonds10

About diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate

diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate (PubChem CID 134932320) has the molecular formula C13H21F6O4P and a molecular weight of 386.27 g/mol. Its IUPAC name is diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate
PubChem CID134932320
Molecular FormulaC13H21F6O4P
Molecular Weight386.27 g/mol
Exact Mass386.11
IUPAC Namediethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CCC(C)C)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F6O4P/c1-5-21-24(20,22-6-2)23-10(8-7-9(3)4)11(14)12(15,16)13(17,18)19/h9H,5-8H2,1-4H3/b11-10+
InChIKeyQTAXXKZZTVFQJA-ZHACJKMWSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate 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

[(E)-1-cyclohexyl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
CID 13843464
diethyl [(E)-1,1,1,2,2,3-hexafluorooct-3-en-4-yl] phosphate
CID 134931908
diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate
CID 134931909
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate
CID 134931916
diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate
CID 134931917
diethyl [(E)-1,1,1,2-tetrafluorohept-2-en-3-yl] phosphate
CID 134932307
[(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
CID 134932309
diethyl [(E)-1,1,1,2-tetrafluoro-5-methylhex-2-en-3-yl] phosphate
CID 134932417
diethyl [(E)-1,1,1,2-tetrafluoro-6-methylhept-2-en-3-yl] phosphate
CID 134932418
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate
CID 134932812
[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
CID 134933097
Diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate
CID 71337010

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate?
The IUPAC name of diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate (CID 134932320) is diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate.
What is the SMILES notation for diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate?
The canonical SMILES for diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate is CCOP(=O)(OCC)O/C(CCC(C)C)=C(/F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate?
The InChIKey is QTAXXKZZTVFQJA-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H21F6O4P/c1-5-21-24(20,22-6-2)23-10(8-7-9(3)4)11(14)12(15,16)13(17,18)19/h9H,5-8H2,1-4H3/b11-10+.
What are the key properties of diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate?
diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate has a molecular weight of 386.27 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate is sourced from PubChem (CID 134932320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).