(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate

C11H16F2O3 — CID 152616428

IUPAC(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)CC
InChIInChI=1S/C11H16F2O3/c1-5-8(14)11(12,13)9(6-2)16-10(15)7(3)4/h9H,3,5-6H2,1-2,4H3
InChIKeyZAPIXULKWSIDGM-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.50
Rot. Bonds6

About (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate

(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate (PubChem CID 152616428) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
PubChem CID152616428
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Name(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)CC
InChIInChI=1S/C11H16F2O3/c1-5-8(14)11(12,13)9(6-2)16-10(15)7(3)4/h9H,3,5-6H2,1-2,4H3
InChIKeyZAPIXULKWSIDGM-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 86663489
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
CID 87147317
[4-hydroxy-5,5-dimethyl-4-(2-methylprop-2-enoyloxy)hexan-3-yl] 2-methylprop-2-enoate
CID 156636376
disodium;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate
CID 158450895
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
CID 170129104
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080
[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
CID 88658910
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)dodecan-3-yl] 2-methylprop-2-enoate
CID 123140049

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate (CID 152616428) is (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)CC.
What is the InChIKey of (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate?
The InChIKey is ZAPIXULKWSIDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-5-8(14)11(12,13)9(6-2)16-10(15)7(3)4/h9H,3,5-6H2,1-2,4H3.
What are the key properties of (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate?
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate has a molecular weight of 234.24 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 152616428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).