1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate

C9H3F15O3 — CID 89413924

IUPAC1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
SMILESO=C(O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H3F15O3/c10-1(11)4(13,14)6(17,18)8(21,22)9(23,24)7(19,20)5(15,16)2(12)27-3(25)26/h1-2H,(H,25,26)
InChIKeyMCYDHJBTFCDXJB-UHFFFAOYSA-N
MW444.09 g/mol
LogP5.05
Rot. Bonds8

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate (PubChem CID 89413924) has the molecular formula C9H3F15O3 and a molecular weight of 444.09 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
PubChem CID89413924
Molecular FormulaC9H3F15O3
Molecular Weight444.09 g/mol
Exact Mass443.98
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
SMILESO=C(O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H3F15O3/c10-1(11)4(13,14)6(17,18)8(21,22)9(23,24)7(19,20)5(15,16)2(12)27-3(25)26/h1-2H,(H,25,26)
InChIKeyMCYDHJBTFCDXJB-UHFFFAOYSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.09
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluoro-11-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-henicosafluoroundecoxy)undecane
CID 88791163
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecanoic acid
CID 23136187
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid
CID 122236832
1,2,2,3,3,4,4,5,5-nonafluoropentyl 2-methylprop-2-enoate
CID 19024310
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononaneperoxoate
CID 23112153
2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)hexanoic acid
CID 163324597
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11-icosafluoroundecyl carbonochloridate
CID 88826729
fluoro 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-triacontafluorohexadecanoate
CID 87145953
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl iodide
CID 2776135
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexacosafluorotridecan-1-ol
CID 118339748
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-henicosafluoroundecan-1-ol
CID 87824444

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate (CID 89413924) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate is O=C(O)OC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate?
The InChIKey is MCYDHJBTFCDXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F15O3/c10-1(11)4(13,14)6(17,18)8(21,22)9(23,24)7(19,20)5(15,16)2(12)27-3(25)26/h1-2H,(H,25,26).
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate?
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate has a molecular weight of 444.09 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate is sourced from PubChem (CID 89413924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).