[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate

C21H39F3O2 — CID 91012006

IUPAC[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C21H39F3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18(2)3)26-20(25)21(22,23)24/h18-19H,4-17H2,1-3H3/t19-/m1/s1
InChIKeyMYVGVWLQBZNKRP-LJQANCHMSA-N
MW380.54 g/mol
LogP7.60
Rot. Bonds16

About [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate

[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 91012006) has the molecular formula C21H39F3O2 and a molecular weight of 380.54 g/mol. Its IUPAC name is [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
PubChem CID91012006
Molecular FormulaC21H39F3O2
Molecular Weight380.54 g/mol
Exact Mass380.29
IUPAC Name[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C21H39F3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18(2)3)26-20(25)21(22,23)24/h18-19H,4-17H2,1-3H3/t19-/m1/s1
InChIKeyMYVGVWLQBZNKRP-LJQANCHMSA-N
XLogP7.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 57.60
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
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane
CID 19369989
2-methylnonan-3-yl propyl carbonate
CID 129131693
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
2-methylheptan-3-yl hydrogen carbonate
CID 87132104
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate
CID 174894605
3-(1-methoxy-2-methylprop-1-enoxy)-2-methylnonadecane
CID 173420857
2-methyloctan-3-yl 4-hydroxyoctanoate
CID 87363154
2-carbamoylnonyl 2,2,2-trifluoroacetate
CID 175385000
tricosyl 2,2,2-trifluoroacetate
CID 14574257

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate (CID 91012006) is [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate is CCCCCCCCCCCCCCC[C@@H](OC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is MYVGVWLQBZNKRP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H39F3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(18(2)3)26-20(25)21(22,23)24/h18-19H,4-17H2,1-3H3/t19-/m1/s1.
What are the key properties of [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate?
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 380.54 g/mol, XLogP of 7.60, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91012006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).