5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate

C14H15F7O6 — CID 59746087

IUPAC5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCC(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F7O6/c1-8(2)11(24)26-7-6-25-9(22)4-3-5-10(23)27-12(15,13(16,17)18)14(19,20)21/h1,3-7H2,2H3
InChIKeyCBRMOSKDEYCZOS-UHFFFAOYSA-N
MW412.25 g/mol
LogP3.15
Rot. Bonds9

About 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate

5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate (PubChem CID 59746087) has the molecular formula C14H15F7O6 and a molecular weight of 412.25 g/mol. Its IUPAC name is 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate.

Molecular Properties

Compound Name5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
PubChem CID59746087
Molecular FormulaC14H15F7O6
Molecular Weight412.25 g/mol
Exact Mass412.08
IUPAC Name5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCC(=O)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15F7O6/c1-8(2)11(24)26-7-6-25-9(22)4-3-5-10(23)27-12(15,13(16,17)18)14(19,20)21/h1,3-7H2,2H3
InChIKeyCBRMOSKDEYCZOS-UHFFFAOYSA-N
XLogP3.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
sodium 5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoate
CID 162317079
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(3,3,3-trifluoropropanoyloxy)ethyl 2-methylprop-2-enoate
CID 87414433
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543

Frequently Asked Questions

What is the IUPAC name of 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The IUPAC name of 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate (CID 59746087) is 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate.
What is the SMILES notation for 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The canonical SMILES for 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate is C=C(C)C(=O)OCCOC(=O)CCCC(=O)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
The InChIKey is CBRMOSKDEYCZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F7O6/c1-8(2)11(24)26-7-6-25-9(22)4-3-5-10(23)27-12(15,13(16,17)18)14(19,20)21/h1,3-7H2,2H3.
What are the key properties of 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate?
5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate has a molecular weight of 412.25 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1,1,1,2,3,3,3-heptafluoropropan-2-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate is sourced from PubChem (CID 59746087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).