2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

C19H26F3NO4 — CID 156537760

IUPAC2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(Cc1ccc(CCCCCCCC)cn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO2.C2HF3O2/c1-3-4-5-6-7-8-9-15-10-11-16(18-13-15)12-14(2)17(19)20;3-2(4,5)1(6)7/h10-11,13H,2-9,12H2,1H3,(H,19,20);(H,6,7)
InChIKeyTYYWEYHTZVWXLQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.80
Rot. Bonds10

About 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid

2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 156537760) has the molecular formula C19H26F3NO4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID156537760
Molecular FormulaC19H26F3NO4
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC=C(Cc1ccc(CCCCCCCC)cn1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO2.C2HF3O2/c1-3-4-5-6-7-8-9-15-10-11-16(18-13-15)12-14(2)17(19)20;3-2(4,5)1(6)7/h10-11,13H,2-9,12H2,1H3,(H,19,20);(H,6,7)
InChIKeyTYYWEYHTZVWXLQ-UHFFFAOYSA-N
XLogP4.80
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-amino-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)-2-(sulfamoylmethyl)hexanoic acid
CID 24900654
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
2-[[4-(4-nonoxyphenyl)phenyl]methyl]prop-2-enoic acid
CID 54361687
3-heptyl-6-(5-heptyl-2-pyridinyl)pyridazine
CID 22412973
5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818
2-amino-2-(aminoperoxysulfanylmethyl)-3,4-dihydroxy-6-(6-octyl-3-pyridinyl)hexanoic acid
CID 59708096
1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-2-one
CID 79745157
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726

Frequently Asked Questions

What is the IUPAC name of 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid (CID 156537760) is 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is C=C(Cc1ccc(CCCCCCCC)cn1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TYYWEYHTZVWXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C2HF3O2/c1-3-4-5-6-7-8-9-15-10-11-16(18-13-15)12-14(2)17(19)20;3-2(4,5)1(6)7/h10-11,13H,2-9,12H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid?
2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 389.41 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-octyl-2-pyridinyl)methyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156537760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).