methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate

C8H7F7O2 — CID 10107052

IUPACmethyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
SMILESCOC(=O)/C(C)=C/C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h3H,1-2H3/b4-3+
InChIKeyLRMSPWCOOHABFD-ONEGZZNKSA-N
MW268.13 g/mol
LogP2.94
Rot. Bonds3

About methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate

methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate (PubChem CID 10107052) has the molecular formula C8H7F7O2 and a molecular weight of 268.13 g/mol. Its IUPAC name is methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
PubChem CID10107052
Molecular FormulaC8H7F7O2
Molecular Weight268.13 g/mol
Exact Mass268.03
IUPAC Namemethyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
SMILESCOC(=O)/C(C)=C/C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h3H,1-2H3/b4-3+
InChIKeyLRMSPWCOOHABFD-ONEGZZNKSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
The IUPAC name of methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate (CID 10107052) is methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate.
What is the SMILES notation for methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
The canonical SMILES for methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate is COC(=O)/C(C)=C/C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
The InChIKey is LRMSPWCOOHABFD-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H7F7O2/c1-4(5(16)17-2)3-6(9,10)7(11,12)8(13,14)15/h3H,1-2H3/b4-3+.
What are the key properties of methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate has a molecular weight of 268.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate is sourced from PubChem (CID 10107052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).