octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

C17H17F17O2 — CID 86127603

IUPACoctyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H17F17O2/c1-2-3-4-5-6-7-8-36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-8H2,1H3
InChIKeyMVFZHZANFQYMQM-UHFFFAOYSA-N
MW576.29 g/mol
LogP7.90
Rot. Bonds14

About octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate

octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (PubChem CID 86127603) has the molecular formula C17H17F17O2 and a molecular weight of 576.29 g/mol. Its IUPAC name is octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.

Molecular Properties

Compound Nameoctyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
PubChem CID86127603
Molecular FormulaC17H17F17O2
Molecular Weight576.29 g/mol
Exact Mass576.10
IUPAC Nameoctyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
SMILESCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H17F17O2/c1-2-3-4-5-6-7-8-36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-8H2,1H3
InChIKeyMVFZHZANFQYMQM-UHFFFAOYSA-N
XLogP7.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.29
LogP ≤ 57.90
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'}

Analyze octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate with MolForge

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Related Compounds

pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
dihexyl 2,2-difluoropropanedioate
CID 154336764
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
4-ethenoxybutyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 141293636
(4-butoxy-4-oxobutyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 542340
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
1,2,3,3,4,4,5,5,6,6,6-undecafluoro-1-hexoxyhex-1-ene
CID 175759743
heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate
CID 14195203

Frequently Asked Questions

What is the IUPAC name of octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The IUPAC name of octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate (CID 86127603) is octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate.
What is the SMILES notation for octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The canonical SMILES for octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is CCCCCCCCOC(=O)C(F)(F)C(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 octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
The InChIKey is MVFZHZANFQYMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F17O2/c1-2-3-4-5-6-7-8-36-9(35)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-8H2,1H3.
What are the key properties of octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate?
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate has a molecular weight of 576.29 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate is sourced from PubChem (CID 86127603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).