heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H15F7O2 — CID 91694671

IUPACheptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-3-5-6-7(4-2)20-8(19)9(12,13)10(14,15)11(16,17)18/h7H,3-6H2,1-2H3
InChIKeyFJSJBVAURZYIPW-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.33
Rot. Bonds7

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

heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694671) has the molecular formula C11H15F7O2 and a molecular weight of 312.23 g/mol. Its IUPAC name is heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameheptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694671
Molecular FormulaC11H15F7O2
Molecular Weight312.23 g/mol
Exact Mass312.10
IUPAC Nameheptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F7O2/c1-3-5-6-7(4-2)20-8(19)9(12,13)10(14,15)11(16,17)18/h7H,3-6H2,1-2H3
InChIKeyFJSJBVAURZYIPW-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexyl heptafluorobutanoate
CID 526452
1-Heptafluorobutyryloxydecane
CID 537021
2-Octyl heptafluorobutanoate
CID 6428479
3-Hexyltrifluoroacetate
CID 136576
Acetic acid, trifluoro-, 1-methylpentyl ester
CID 522615
Heptyl pentafluoropropionate
CID 534741
Ethyl 4,4,5,5,6,6,6-heptafluorohexanoate
CID 71774686
4,4,5,5,6,6,6-Heptafluorohexan-2-yl acetate
CID 131847337
Octan-3-yl 2,2,2-trifluoroacetate
CID 14535362
Heptan-2-yl trifluoroacetate
CID 15742943
Heptafluorobutyric acid, n-pentyl ester
CID 521107
Pentafluoropropionic acid, hexyl ester
CID 526449

Frequently Asked Questions

What is the IUPAC name of heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694671) is heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCC(CC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is FJSJBVAURZYIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F7O2/c1-3-5-6-7(4-2)20-8(19)9(12,13)10(14,15)11(16,17)18/h7H,3-6H2,1-2H3.
What are the key properties of heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 312.23 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).