pentadecan-3-yl 2,2,2-trifluoroacetate

C17H31F3O2 — CID 534406

IUPACpentadecan-3-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCC(CC)OC(=O)C(F)(F)F
InChIInChI=1S/C17H31F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(4-2)22-16(21)17(18,19)20/h15H,3-14H2,1-2H3
InChIKeyJMMFJOSHQBBMTP-UHFFFAOYSA-N
MW324.43 g/mol
LogP6.18
Rot. Bonds13

About pentadecan-3-yl 2,2,2-trifluoroacetate

pentadecan-3-yl 2,2,2-trifluoroacetate (PubChem CID 534406) has the molecular formula C17H31F3O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is pentadecan-3-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepentadecan-3-yl 2,2,2-trifluoroacetate
PubChem CID534406
Molecular FormulaC17H31F3O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Namepentadecan-3-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCC(CC)OC(=O)C(F)(F)F
InChIInChI=1S/C17H31F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(4-2)22-16(21)17(18,19)20/h15H,3-14H2,1-2H3
InChIKeyJMMFJOSHQBBMTP-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
heptan-3-yl 2,2,3,3,3-pentafluoropropanoate
CID 91694672
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid
CID 45357437
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
nonan-3-yl 2-methylpropanoate
CID 141408471
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of pentadecan-3-yl 2,2,2-trifluoroacetate?
The IUPAC name of pentadecan-3-yl 2,2,2-trifluoroacetate (CID 534406) is pentadecan-3-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for pentadecan-3-yl 2,2,2-trifluoroacetate?
The canonical SMILES for pentadecan-3-yl 2,2,2-trifluoroacetate is CCCCCCCCCCCCC(CC)OC(=O)C(F)(F)F.
What is the InChIKey of pentadecan-3-yl 2,2,2-trifluoroacetate?
The InChIKey is JMMFJOSHQBBMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(4-2)22-16(21)17(18,19)20/h15H,3-14H2,1-2H3.
What are the key properties of pentadecan-3-yl 2,2,2-trifluoroacetate?
pentadecan-3-yl 2,2,2-trifluoroacetate has a molecular weight of 324.43 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-3-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 534406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).