3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate

C22H25F7O6 — CID 137432155

IUPAC3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C22H25F7O6/c1-12(2)16(31)34-10-15(30)35-19-8-13-5-14(9-19)7-18(6-13,11-19)17(32)33-4-3-20(23,24)21(25,26)22(27,28)29/h13-14H,1,3-11H2,2H3
InChIKeyGXXMEUKXQDGYFP-UHFFFAOYSA-N
MW518.42 g/mol
LogP4.75
Rot. Bonds9

About 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate

3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate (PubChem CID 137432155) has the molecular formula C22H25F7O6 and a molecular weight of 518.42 g/mol. Its IUPAC name is 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Name3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
PubChem CID137432155
Molecular FormulaC22H25F7O6
Molecular Weight518.42 g/mol
Exact Mass518.15
IUPAC Name3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C22H25F7O6/c1-12(2)16(31)34-10-15(30)35-19-8-13-5-14(9-19)7-18(6-13,11-19)17(32)33-4-3-20(23,24)21(25,26)22(27,28)29/h13-14H,1,3-11H2,2H3
InChIKeyGXXMEUKXQDGYFP-UHFFFAOYSA-N
XLogP4.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
The IUPAC name of 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate (CID 137432155) is 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
The canonical SMILES for 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate is C=C(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
The InChIKey is GXXMEUKXQDGYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F7O6/c1-12(2)16(31)34-10-15(30)35-19-8-13-5-14(9-19)7-18(6-13,11-19)17(32)33-4-3-20(23,24)21(25,26)22(27,28)29/h13-14H,1,3-11H2,2H3.
What are the key properties of 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate?
3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate has a molecular weight of 518.42 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,5-heptafluoropentyl 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 137432155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).