tridec-2-ynyl 2-fluorobenzoate

C20H27FO2 — CID 530975

IUPACtridec-2-ynyl 2-fluorobenzoate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccccc1F
InChIInChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16H,2-10,17H2,1H3
InChIKeyZDLMJQNIVYTDCO-UHFFFAOYSA-N
MW318.43 g/mol
LogP5.52
Rot. Bonds10

About tridec-2-ynyl 2-fluorobenzoate

tridec-2-ynyl 2-fluorobenzoate (PubChem CID 530975) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is tridec-2-ynyl 2-fluorobenzoate.

Molecular Properties

Compound Nametridec-2-ynyl 2-fluorobenzoate
PubChem CID530975
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Nametridec-2-ynyl 2-fluorobenzoate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccccc1F
InChIInChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16H,2-10,17H2,1H3
InChIKeyZDLMJQNIVYTDCO-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridec-2-ynyl 2-methylbenzoate
CID 530659
2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate
CID 6423518
tridecyl 2-fluorobenzoate
CID 579690
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084
1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91735560
1-dec-1-en-3-yn-2-yl-2-fluorobenzene
CID 172559597
2-hexadec-2-ynoxybenzoic acid
CID 139706146
4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91733690
3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of tridec-2-ynyl 2-fluorobenzoate?
The IUPAC name of tridec-2-ynyl 2-fluorobenzoate (CID 530975) is tridec-2-ynyl 2-fluorobenzoate.
What is the SMILES notation for tridec-2-ynyl 2-fluorobenzoate?
The canonical SMILES for tridec-2-ynyl 2-fluorobenzoate is CCCCCCCCCCC#CCOC(=O)c1ccccc1F.
What is the InChIKey of tridec-2-ynyl 2-fluorobenzoate?
The InChIKey is ZDLMJQNIVYTDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-23-20(22)18-15-12-13-16-19(18)21/h12-13,15-16H,2-10,17H2,1H3.
What are the key properties of tridec-2-ynyl 2-fluorobenzoate?
tridec-2-ynyl 2-fluorobenzoate has a molecular weight of 318.43 g/mol, XLogP of 5.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-2-ynyl 2-fluorobenzoate is sourced from PubChem (CID 530975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).