[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C23H25F9O6 — CID 137432153

IUPAC[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C23H25F9O6/c1-12(2)16(34)38-19-8-13-5-14(9-19)7-18(6-13,11-19)17(35)37-10-15(33)36-4-3-20(24,25)21(26,27)22(28,29)23(30,31)32/h13-14H,1,3-11H2,2H3
InChIKeyHVTFMXSRLPGVMV-UHFFFAOYSA-N
MW568.43 g/mol
LogP5.39
Rot. Bonds10

About [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 137432153) has the molecular formula C23H25F9O6 and a molecular weight of 568.43 g/mol. Its IUPAC name is [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID137432153
Molecular FormulaC23H25F9O6
Molecular Weight568.43 g/mol
Exact Mass568.15
IUPAC Name[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C23H25F9O6/c1-12(2)16(34)38-19-8-13-5-14(9-19)7-18(6-13,11-19)17(35)37-10-15(33)36-4-3-20(24,25)21(26,27)22(28,29)23(30,31)32/h13-14H,1,3-11H2,2H3
InChIKeyHVTFMXSRLPGVMV-UHFFFAOYSA-N
XLogP5.39
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.43
LogP ≤ 55.39
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 [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 137432153) is [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is HVTFMXSRLPGVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F9O6/c1-12(2)16(34)38-19-8-13-5-14(9-19)7-18(6-13,11-19)17(35)37-10-15(33)36-4-3-20(24,25)21(26,27)22(28,29)23(30,31)32/h13-14H,1,3-11H2,2H3.
What are the key properties of [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
[2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 568.43 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-2-oxoethyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 137432153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).