hexadecan-4-yl 2,2,2-trifluoroacetate

C18H33F3O2 — CID 543571

IUPAChexadecan-4-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)F
InChIInChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3
InChIKeyZYAQMDZRTPTNTI-UHFFFAOYSA-N
MW338.45 g/mol
LogP6.57
Rot. Bonds14

About hexadecan-4-yl 2,2,2-trifluoroacetate

hexadecan-4-yl 2,2,2-trifluoroacetate (PubChem CID 543571) has the molecular formula C18H33F3O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is hexadecan-4-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namehexadecan-4-yl 2,2,2-trifluoroacetate
PubChem CID543571
Molecular FormulaC18H33F3O2
Molecular Weight338.45 g/mol
Exact Mass338.24
IUPAC Namehexadecan-4-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)F
InChIInChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3
InChIKeyZYAQMDZRTPTNTI-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.57
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

Myristyl Acetate
CID 12531
Cetyl Acetate
CID 12393
Octadecyl acetate
CID 69968
1-Methylheptyl acetate
CID 97987
3-Nonanol acetate
CID 108518
2-Acetoxyundecane
CID 85789
2-Nonyl acetate
CID 85788
Cyclooctyl trifluoroacetate
CID 252254
Cyclododecanol, 1-acetate
CID 80353
Propylene glycol 2-myristyl ether acetate
CID 57483200
Acetic acid, C>19-alkyl esters
CID 110347
Nonadecyl acetate
CID 537013

Frequently Asked Questions

What is the IUPAC name of hexadecan-4-yl 2,2,2-trifluoroacetate?
The IUPAC name of hexadecan-4-yl 2,2,2-trifluoroacetate (CID 543571) is hexadecan-4-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for hexadecan-4-yl 2,2,2-trifluoroacetate?
The canonical SMILES for hexadecan-4-yl 2,2,2-trifluoroacetate is CCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)F.
What is the InChIKey of hexadecan-4-yl 2,2,2-trifluoroacetate?
The InChIKey is ZYAQMDZRTPTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)23-17(22)18(19,20)21/h16H,3-15H2,1-2H3.
What are the key properties of hexadecan-4-yl 2,2,2-trifluoroacetate?
hexadecan-4-yl 2,2,2-trifluoroacetate has a molecular weight of 338.45 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 543571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).