octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H17F7O2 — CID 6428479

IUPACoctan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O2/c1-3-4-5-6-7-8(2)21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3
InChIKeyCQNVNDNWIKZAAI-UHFFFAOYSA-N
MW326.25 g/mol
LogP4.72
Rot. Bonds8

About octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 6428479) has the molecular formula C12H17F7O2 and a molecular weight of 326.25 g/mol. Its IUPAC name is octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameoctan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID6428479
Molecular FormulaC12H17F7O2
Molecular Weight326.25 g/mol
Exact Mass326.11
IUPAC Nameoctan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F7O2/c1-3-4-5-6-7-8(2)21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3
InChIKeyCQNVNDNWIKZAAI-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.72
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

3-Octyl butyrate
CID 89307
1H,1H,2H,2H-Perfluorooctyl isobutanoate
CID 2776312
Hexyl heptafluorobutanoate
CID 526452
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 537298
Butyl perfluorooctanoate
CID 2778841
Ethyl 3-(perfluorohexyl)propanoate
CID 11761588
Heptadecafluorononanoic acid, butyl ester
CID 14473827
Propan-2-yl heptadecafluorononanoate
CID 53438585
Tricosyl pentafluoropropionate
CID 91692903
Tetracosyl heptafluorobutyrate
CID 91692905
Npc206997
CID 91692919
Hexacosyl pentafluoropropionate
CID 91692952

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 6428479) is octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is CQNVNDNWIKZAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F7O2/c1-3-4-5-6-7-8(2)21-9(20)10(13,14)11(15,16)12(17,18)19/h8H,3-7H2,1-2H3.
What are the key properties of octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 326.25 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 6428479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).