1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate

C15H15F15O2 — CID 20979428

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
SMILESCCCCCCCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F15O2/c1-2-3-4-5-6-7-8(31)32-15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2-7H2,1H3
InChIKeyRAVMTHNCWKPCBL-UHFFFAOYSA-N
MW512.25 g/mol
LogP7.22
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate (PubChem CID 20979428) has the molecular formula C15H15F15O2 and a molecular weight of 512.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
PubChem CID20979428
Molecular FormulaC15H15F15O2
Molecular Weight512.25 g/mol
Exact Mass512.08
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate
SMILESCCCCCCCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F15O2/c1-2-3-4-5-6-7-8(31)32-15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2-7H2,1H3
InChIKeyRAVMTHNCWKPCBL-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.25
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,3-heptafluoropropyl octacosanoate
CID 54123311
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
2-fluoropropan-2-yl hexadecanoate
CID 175252629
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
2,2,3,3,4,4,4-heptafluorobutanoyl hexadecanoate
CID 175106578
tert-butyl octacosanoate
CID 174872722
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl 2-chloroacetate
CID 178076325
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
tert-butyl dodecanoate;hydrate
CID 159574999

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate (CID 20979428) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate is CCCCCCCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate?
The InChIKey is RAVMTHNCWKPCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F15O2/c1-2-3-4-5-6-7-8(31)32-15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h2-7H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate has a molecular weight of 512.25 g/mol, XLogP of 7.22, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl octanoate is sourced from PubChem (CID 20979428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).