4-methylpentyl 4-fluorobenzoate

C13H17FO2 — CID 579315

IUPAC4-methylpentyl 4-fluorobenzoate
SMILESCC(C)CCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-10(2)4-3-9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYYWFRYMDXJOZNN-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.42
Rot. Bonds5

About 4-methylpentyl 4-fluorobenzoate

4-methylpentyl 4-fluorobenzoate (PubChem CID 579315) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-methylpentyl 4-fluorobenzoate.

Molecular Properties

Compound Name4-methylpentyl 4-fluorobenzoate
PubChem CID579315
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name4-methylpentyl 4-fluorobenzoate
SMILESCC(C)CCCOC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-10(2)4-3-9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYYWFRYMDXJOZNN-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.42
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

4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-methylpentyl 4-(methylamino)benzoate
CID 104698967
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
14-methylpentadecyl benzoate
CID 141181298
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-fluoropentyl 4-bromobenzoate
CID 154714588
4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91724643
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-fluorobenzoate?
The IUPAC name of 4-methylpentyl 4-fluorobenzoate (CID 579315) is 4-methylpentyl 4-fluorobenzoate.
What is the SMILES notation for 4-methylpentyl 4-fluorobenzoate?
The canonical SMILES for 4-methylpentyl 4-fluorobenzoate is CC(C)CCCOC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-methylpentyl 4-fluorobenzoate?
The InChIKey is YYWFRYMDXJOZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-10(2)4-3-9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of 4-methylpentyl 4-fluorobenzoate?
4-methylpentyl 4-fluorobenzoate has a molecular weight of 224.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-fluorobenzoate is sourced from PubChem (CID 579315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).