(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate

C13H21F3O2 — CID 170129104

IUPAC(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H21F3O2/c1-9(2)11(17)18-10(12(3,4)5)7-6-8-13(14,15)16/h10H,1,6-8H2,2-5H3
InChIKeyWVPCTWOHLITLFT-UHFFFAOYSA-N
MW266.30 g/mol
LogP4.25
Rot. Bonds5

About (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate

(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate (PubChem CID 170129104) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
PubChem CID170129104
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H21F3O2/c1-9(2)11(17)18-10(12(3,4)5)7-6-8-13(14,15)16/h10H,1,6-8H2,2-5H3
InChIKeyWVPCTWOHLITLFT-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,10,10,10-tetrafluorodecyl 2-methylprop-2-enoate
CID 141212931
1,4,4,4-tetrafluorobutyl 2-methylprop-2-enoate
CID 87071252
[1-[3,3-dimethyl-2-(2-methylprop-2-enoyloxy)butyl]peroxy-3,3-dimethylbutan-2-yl] 2-methylprop-2-enoate
CID 88658910
(5,5,5-trifluoro-1-hydroxypentan-2-yl) 2-methylprop-2-enoate
CID 139913005
8,8,9,9,10,10,11,11,12,12,15,15,15-tridecafluoropentadecan-7-yl 2-methylprop-2-enoate
CID 171483137
(4,4-difluoro-5-oxoheptan-3-yl) 2-methylprop-2-enoate
CID 152616428
(3-fluoro-2-methylpropyl) 2-methylprop-2-enoate;1,1,1,4-tetrafluorobutane
CID 91054044
[1,1-dihydroxy-1-(2-methylprop-2-enoyloxy)tridecan-2-yl] 2-methylprop-2-enoate
CID 140578349
(5-ethyl-1-hydroxy-5-methylheptyl) 2-methylprop-2-enoate
CID 87399518
1,1,2,2,3,3,4,10,10,10-decafluorodecyl 2-methylprop-2-enoate
CID 139676594
[2-acetyloxy-1,1,1-trifluoro-2-(trifluoromethyl)pentan-3-yl] 2-methylprop-2-enoate
CID 118548748
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236

Frequently Asked Questions

What is the IUPAC name of (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate (CID 170129104) is (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCC(F)(F)F)C(C)(C)C.
What is the InChIKey of (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate?
The InChIKey is WVPCTWOHLITLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-9(2)11(17)18-10(12(3,4)5)7-6-8-13(14,15)16/h10H,1,6-8H2,2-5H3.
What are the key properties of (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate?
(7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate has a molecular weight of 266.30 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7,7-trifluoro-2,2-dimethylheptan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 170129104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).