bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate

C11H8F14O3 — CID 87652814

IUPACbis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
SMILESCC(OC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F14O3/c1-3(6(12,13)8(16,17)10(20,21)22)27-5(26)28-4(2)7(14,15)9(18,19)11(23,24)25/h3-4H,1-2H3
InChIKeyAHEBHOJGHJXYRL-UHFFFAOYSA-N
MW454.15 g/mol
LogP5.58
Rot. Bonds6

About bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate

bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate (PubChem CID 87652814) has the molecular formula C11H8F14O3 and a molecular weight of 454.15 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
PubChem CID87652814
Molecular FormulaC11H8F14O3
Molecular Weight454.15 g/mol
Exact Mass454.02
IUPAC Namebis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
SMILESCC(OC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F14O3/c1-3(6(12,13)8(16,17)10(20,21)22)27-5(26)28-4(2)7(14,15)9(18,19)11(23,24)25/h3-4H,1-2H3
InChIKeyAHEBHOJGHJXYRL-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.15
LogP ≤ 55.58
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

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
[(2S)-3,3,4,4,4-pentafluorobutan-2-yl] 2-methylpropanoate
CID 153060888
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
CID 54006239
1,2,2,3,3,4,4,4-octafluorobutyl 2-methylprop-2-enoate
CID 22610830
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl 3,4,5-trihydroxybenzoate
CID 88632625
bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl) hydrogen phosphate
CID 121302504
1,1,2,2,3,3,3-heptafluoropropyl methyl carbonate
CID 23432502
4,4,5,5,6,6,7,7,7-nonafluoro-3-methyl-2-methylideneheptanoic acid
CID 118871733
bis(1,1,1-trifluoropentan-3-yl) carbonate
CID 87132428
3,3,4,4,5,5,5-heptafluoro-2-methylpentanal
CID 86162788
(2S)-3,3,4,4,5,5,5-heptafluoropentan-2-amine
CID 96572524

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate?
The IUPAC name of bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate (CID 87652814) is bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate.
What is the SMILES notation for bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate?
The canonical SMILES for bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate is CC(OC(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate?
The InChIKey is AHEBHOJGHJXYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F14O3/c1-3(6(12,13)8(16,17)10(20,21)22)27-5(26)28-4(2)7(14,15)9(18,19)11(23,24)25/h3-4H,1-2H3.
What are the key properties of bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate?
bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate has a molecular weight of 454.15 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate is sourced from PubChem (CID 87652814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).