butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

C13H20F2O4 — CID 86663489

IUPACbutyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCCCC
InChIInChI=1S/C13H20F2O4/c1-5-7-8-18-12(17)13(14,15)10(6-2)19-11(16)9(3)4/h10H,3,5-8H2,1-2,4H3
InChIKeyZMSXJEIAESIHIS-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.86
Rot. Bonds8

About butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate

butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 86663489) has the molecular formula C13H20F2O4 and a molecular weight of 278.29 g/mol. Its IUPAC name is butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Namebutyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID86663489
Molecular FormulaC13H20F2O4
Molecular Weight278.29 g/mol
Exact Mass278.13
IUPAC Namebutyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCCCC
InChIInChI=1S/C13H20F2O4/c1-5-7-8-18-12(17)13(14,15)10(6-2)19-11(16)9(3)4/h10H,3,5-8H2,1-2,4H3
InChIKeyZMSXJEIAESIHIS-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
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
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
[2,2-difluoro-1-(3-methoxypropoxy)-1-oxopentan-3-yl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;3-methoxypropyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylprop-2-enoate
CID 159873757
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
CID 118257807
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
3-(2-methylprop-2-enoyloxy)propyl 2,2-difluorobutanoate
CID 88573524

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate (CID 86663489) is butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCCCC.
What is the InChIKey of butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is ZMSXJEIAESIHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O4/c1-5-7-8-18-12(17)13(14,15)10(6-2)19-11(16)9(3)4/h10H,3,5-8H2,1-2,4H3.
What are the key properties of butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate?
butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 278.29 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 86663489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).