decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H21F7O2 — CID 91694719

IUPACdecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-3-4-5-6-7-8-9-10(2)23-11(22)12(15,16)13(17,18)14(19,20)21/h10H,3-9H2,1-2H3
InChIKeyRVXVQCAJFIKZHO-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.50
Rot. Bonds10

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

decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694719) has the molecular formula C14H21F7O2 and a molecular weight of 354.31 g/mol. Its IUPAC name is decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namedecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694719
Molecular FormulaC14H21F7O2
Molecular Weight354.31 g/mol
Exact Mass354.14
IUPAC Namedecan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F7O2/c1-3-4-5-6-7-8-9-10(2)23-11(22)12(15,16)13(17,18)14(19,20)21/h10H,3-9H2,1-2H3
InChIKeyRVXVQCAJFIKZHO-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.50
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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Frequently Asked Questions

What is the IUPAC name of decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694719) is decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is RVXVQCAJFIKZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F7O2/c1-3-4-5-6-7-8-9-10(2)23-11(22)12(15,16)13(17,18)14(19,20)21/h10H,3-9H2,1-2H3.
What are the key properties of decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 354.31 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).