2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate

C19H21F3O2 — CID 531210

IUPAC2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
SMILESC=C(C)C#CC(OC(=O)c1ccccc1C(F)(F)F)C(C)CCC
InChIInChI=1S/C19H21F3O2/c1-5-8-14(4)17(12-11-13(2)3)24-18(23)15-9-6-7-10-16(15)19(20,21)22/h6-7,9-10,14,17H,2,5,8H2,1,3-4H3
InChIKeyRSQXEBKVKNSXNK-UHFFFAOYSA-N
MW338.37 g/mol
LogP5.25
Rot. Bonds5

About 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate

2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate (PubChem CID 531210) has the molecular formula C19H21F3O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
PubChem CID531210
Molecular FormulaC19H21F3O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate
SMILESC=C(C)C#CC(OC(=O)c1ccccc1C(F)(F)F)C(C)CCC
InChIInChI=1S/C19H21F3O2/c1-5-8-14(4)17(12-11-13(2)3)24-18(23)15-9-6-7-10-16(15)19(20,21)22/h6-7,9-10,14,17H,2,5,8H2,1,3-4H3
InChIKeyRSQXEBKVKNSXNK-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethylnon-1-en-3-yn-5-yl 3-bromobenzoate
CID 530951
2,6-dimethylnon-1-en-3-yn-5-yl 2,2-dimethylpropanoate
CID 531140
hex-4-yn-3-yl 2-(trifluoromethyl)benzoate
CID 531206
2-methyloct-5-yn-4-yl 2-(trifluoromethyl)benzoate
CID 531208
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
2-methoxy-1-[2-(trifluoromethyl)phenyl]pentan-1-one
CID 116708193
1-cyanoethenyl 2-(trifluoromethyl)benzoate
CID 154449158
methyl 2-(trifluoromethyl)benzoate
CID 2775578
10-O-(2,6-dimethylnon-1-en-3-yn-5-yl) 1-O-heptyl decanedioate
CID 91729019
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
1-pent-1-en-2-yl-2-(trifluoromethyl)benzene
CID 155364675

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate?
The IUPAC name of 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate (CID 531210) is 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate?
The canonical SMILES for 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate is C=C(C)C#CC(OC(=O)c1ccccc1C(F)(F)F)C(C)CCC.
What is the InChIKey of 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate?
The InChIKey is RSQXEBKVKNSXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2/c1-5-8-14(4)17(12-11-13(2)3)24-18(23)15-9-6-7-10-16(15)19(20,21)22/h6-7,9-10,14,17H,2,5,8H2,1,3-4H3.
What are the key properties of 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate?
2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate has a molecular weight of 338.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylnon-1-en-3-yn-5-yl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 531210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).