decan-2-yl 2,2,3,3,3-pentafluoropropanoate

C13H21F5O2 — CID 91691443

IUPACdecan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F5O2/c1-3-4-5-6-7-8-9-10(2)20-11(19)12(14,15)13(16,17)18/h10H,3-9H2,1-2H3
InChIKeyKXQIIMVUPLXMKM-UHFFFAOYSA-N
MW304.30 g/mol
LogP4.87
Rot. Bonds9

About decan-2-yl 2,2,3,3,3-pentafluoropropanoate

decan-2-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91691443) has the molecular formula C13H21F5O2 and a molecular weight of 304.30 g/mol. Its IUPAC name is decan-2-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Namedecan-2-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91691443
Molecular FormulaC13H21F5O2
Molecular Weight304.30 g/mol
Exact Mass304.15
IUPAC Namedecan-2-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F5O2/c1-3-4-5-6-7-8-9-10(2)20-11(19)12(14,15)13(16,17)18/h10H,3-9H2,1-2H3
InChIKeyKXQIIMVUPLXMKM-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 54.87
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

hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
heptan-3-yl 2,2,3,3,3-pentafluoropropanoate
CID 91694672
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 543578
hexadecan-2-yl propanoate
CID 154494346
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303

Frequently Asked Questions

What is the IUPAC name of decan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of decan-2-yl 2,2,3,3,3-pentafluoropropanoate (CID 91691443) is decan-2-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for decan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for decan-2-yl 2,2,3,3,3-pentafluoropropanoate is CCCCCCCCC(C)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of decan-2-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is KXQIIMVUPLXMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O2/c1-3-4-5-6-7-8-9-10(2)20-11(19)12(14,15)13(16,17)18/h10H,3-9H2,1-2H3.
What are the key properties of decan-2-yl 2,2,3,3,3-pentafluoropropanoate?
decan-2-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 304.30 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-yl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91691443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).