1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate

C10H3F17O3 — CID 99769570

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F17O3/c11-4(12,7(19,20)8(21,22)9(23,24)10(25,26)27)1-29-3(28)30-2(5(13,14)15)6(16,17)18/h2H,1H2
InChIKeyJWEXSCUIJLFHDV-UHFFFAOYSA-N
MW494.10 g/mol
LogP5.74
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate (PubChem CID 99769570) has the molecular formula C10H3F17O3 and a molecular weight of 494.10 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
PubChem CID99769570
Molecular FormulaC10H3F17O3
Molecular Weight494.10 g/mol
Exact Mass493.98
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F17O3/c11-4(12,7(19,20)8(21,22)9(23,24)10(25,26)27)1-29-3(28)30-2(5(13,14)15)6(16,17)18/h2H,1H2
InChIKeyJWEXSCUIJLFHDV-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.10
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,3-pentafluoropropyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769571
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961
(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-methoxycarbonyloxyoctyl) methyl carbonate
CID 122607499
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2,3,3,3-pentafluoropropoxy)ethyl carbonate
CID 88910432
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) carbonate
CID 10959380
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-chloroprop-2-enoate
CID 139939074
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate (CID 99769570) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
The InChIKey is JWEXSCUIJLFHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F17O3/c11-4(12,7(19,20)8(21,22)9(23,24)10(25,26)27)1-29-3(28)30-2(5(13,14)15)6(16,17)18/h2H,1H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate has a molecular weight of 494.10 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate is sourced from PubChem (CID 99769570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).