4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate

C10H11F5O4 — CID 139842370

IUPAC4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C10H11F5O4/c1-5(2)18-8(17)6(3)4-7(16)19-10(14,15)9(11,12)13/h5H,3-4H2,1-2H3
InChIKeyDKOPPPOADUFVPE-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.58
Rot. Bonds5

About 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate

4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate (PubChem CID 139842370) has the molecular formula C10H11F5O4 and a molecular weight of 290.18 g/mol. Its IUPAC name is 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
PubChem CID139842370
Molecular FormulaC10H11F5O4
Molecular Weight290.18 g/mol
Exact Mass290.06
IUPAC Name4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C10H11F5O4/c1-5(2)18-8(17)6(3)4-7(16)19-10(14,15)9(11,12)13/h5H,3-4H2,1-2H3
InChIKeyDKOPPPOADUFVPE-UHFFFAOYSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
CID 139842361
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
CID 54006239
3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate
CID 151487015
4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842373
1,1,2,2,3,3,3-heptafluoropropyl 3-fluoro-3-oxopropanoate
CID 173484159
2-methylidene-4-oxo-4-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxybutanoic acid
CID 91445516
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
1-O-[1-(diethylamino)ethyl] 4-O-(1-hydroxyethyl) 2-methylidenebutanedioate
CID 88663441
4-O-(2,2,2-trichloroethyl) 1-O-[1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylidenebutanedioate
CID 167462530
propan-2-yl 2-methylprop-2-enoate
CID 146421311

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The IUPAC name of 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate (CID 139842370) is 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate is C=C(CC(=O)OC(F)(F)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
The InChIKey is DKOPPPOADUFVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O4/c1-5(2)18-8(17)6(3)4-7(16)19-10(14,15)9(11,12)13/h5H,3-4H2,1-2H3.
What are the key properties of 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate?
4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate has a molecular weight of 290.18 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate is sourced from PubChem (CID 139842370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).