2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate

C12H5F19O3 — CID 99769595

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H5F19O3/c13-3(14)7(19,20)10(25,26)11(27,28)8(21,22)5(15,16)1-33-4(32)34-2-6(17,18)9(23,24)12(29,30)31/h3H,1-2H2
InChIKeyQWUOOPDUNZJVRY-UHFFFAOYSA-N
MW558.13 g/mol
LogP6.41
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate (PubChem CID 99769595) has the molecular formula C12H5F19O3 and a molecular weight of 558.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
PubChem CID99769595
Molecular FormulaC12H5F19O3
Molecular Weight558.13 g/mol
Exact Mass557.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H5F19O3/c13-3(14)7(19,20)10(25,26)11(27,28)8(21,22)5(15,16)1-33-4(32)34-2-6(17,18)9(23,24)12(29,30)31/h3H,1-2H2
InChIKeyQWUOOPDUNZJVRY-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.13
LogP ≤ 56.41
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

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-hexadecafluorononyl [(3R)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769610
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
2,2,3,3,3-pentafluoropropyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769571
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-9-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxynonane
CID 15210908
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769570
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate (CID 99769595) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate?
The InChIKey is QWUOOPDUNZJVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F19O3/c13-3(14)7(19,20)10(25,26)11(27,28)8(21,22)5(15,16)1-33-4(32)34-2-6(17,18)9(23,24)12(29,30)31/h3H,1-2H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate has a molecular weight of 558.13 g/mol, XLogP of 6.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate is sourced from PubChem (CID 99769595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).