methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate

C8H7F7O2 — CID 71411375

IUPACmethyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
SMILESCOC(=O)C(C)=CC(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
InChIKeyLRMSPWCOOHABFD-UHFFFAOYSA-N
MW268.13 g/mol
LogP2.94
Rot. Bonds3

About methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate

methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate (PubChem CID 71411375) has the molecular formula C8H7F7O2 and a molecular weight of 268.13 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
PubChem CID71411375
Molecular FormulaC8H7F7O2
Molecular Weight268.13 g/mol
Exact Mass268.03
IUPAC Namemethyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate
SMILESCOC(=O)C(C)=CC(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
InChIKeyLRMSPWCOOHABFD-UHFFFAOYSA-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 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate with MolForge

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Related Compounds

2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
Methyl 4,4,5,5,6,6,6-heptafluoro-2-hexenoate
CID 71420998
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 131853136
Ethyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 154120336
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (E,2E)-2-(2,2,2-trifluoroethylidene)hex-4-enoate
CID 135053778
ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135056698
(E)-3-(Trifluoromethyl)-2,5-hexadienoic acid ethyl ester
CID 11275789
2-Hexenoic acid, 2-methyl-, methyl ester, (Z)-
CID 544381
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
Methyl (2E)-5,5,5-trifluoro-2-pentenoate
CID 23236308
ethyl (Z)-3,4,4,5,5,6,6,6-octafluorohex-2-enoate
CID 15263170

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
The IUPAC name of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate (CID 71411375) is methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
The canonical SMILES for methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate is COC(=O)C(C)=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
The InChIKey is LRMSPWCOOHABFD-UHFFFAOYSA-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.
What are the key properties of methyl 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate?
methyl 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 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enoate is sourced from PubChem (CID 71411375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).