1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate

C12H17F5O2 — CID 174821254

IUPAC1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate
SMILESCCCCCCC=C(C)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-3-4-5-6-7-8-9(2)10(18)19-12(16,17)11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyGNGMUWGGKYNCRR-UHFFFAOYSA-N
MW288.26 g/mol
LogP4.60
Rot. Bonds7

About 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate

1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate (PubChem CID 174821254) has the molecular formula C12H17F5O2 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate
PubChem CID174821254
Molecular FormulaC12H17F5O2
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate
SMILESCCCCCCC=C(C)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-3-4-5-6-7-8-9(2)10(18)19-12(16,17)11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyGNGMUWGGKYNCRR-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
methyl 2-methyloct-2-enoate
CID 71403822
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
dimethylamino 2-methyltricos-2-enoate
CID 174950985
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate (CID 174821254) is 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate is CCCCCCC=C(C)C(=O)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate?
The InChIKey is GNGMUWGGKYNCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O2/c1-3-4-5-6-7-8-9(2)10(18)19-12(16,17)11(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate?
1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate has a molecular weight of 288.26 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate is sourced from PubChem (CID 174821254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).