(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate

C17H25F9O3 — CID 145493688

IUPAC(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(CC(C)(C)C)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O3/c1-9(2)10(8-13(3,4)5)12(28)29-7-6-11(27)14(18,19)15(20,21)16(22,23)17(24,25)26/h9-11,27H,6-8H2,1-5H3
InChIKeyAOFGMOLVXMHHQS-UHFFFAOYSA-N
MW448.37 g/mol
LogP5.46
Rot. Bonds9

About (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate

(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 145493688) has the molecular formula C17H25F9O3 and a molecular weight of 448.37 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID145493688
Molecular FormulaC17H25F9O3
Molecular Weight448.37 g/mol
Exact Mass448.17
IUPAC Name(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(CC(C)(C)C)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H25F9O3/c1-9(2)10(8-13(3,4)5)12(28)29-7-6-11(27)14(18,19)15(20,21)16(22,23)17(24,25)26/h9-11,27H,6-8H2,1-5H3
InChIKeyAOFGMOLVXMHHQS-UHFFFAOYSA-N
XLogP5.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.37
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

2-cyanoethyl 4,4-dimethyl-2-propan-2-ylpentanoate
CID 88560404
(2R,5R)-2-amino-6,6,7,7,8,8,8-heptafluoro-5-hydroxyoctanoic acid
CID 44512711
6-butan-2-ylnaphthalen-2-ol;2-methyl-2-(trifluoromethyl)butanoic acid;(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 2-methylbutanoate
CID 157092825
acetic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-2-ol
CID 175586310
(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-hydroxynonyl) 4,5,5-trifluoro-2,2-dimethyl-4-phenylhexanoate
CID 90823667
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoropentadecan-7-ol
CID 149252552
butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate
CID 18920732
2,4-dimethylpentan-3-yl 2-(2,2-dimethylpropyl)-5,5,5-trifluoro-3-methylpentanoate
CID 123338259
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
CID 88657742
(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloctan-3-one
CID 177455114

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate (CID 145493688) is (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate is CC(C)C(CC(C)(C)C)C(=O)OCCC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is AOFGMOLVXMHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F9O3/c1-9(2)10(8-13(3,4)5)12(28)29-7-6-11(27)14(18,19)15(20,21)16(22,23)17(24,25)26/h9-11,27H,6-8H2,1-5H3.
What are the key properties of (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate?
(4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 448.37 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,7-nonafluoro-3-hydroxyheptyl) 4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 145493688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).