tridecan-5-yl 4-bromobenzoate

C20H31BrO2 — CID 603242

IUPACtridecan-5-yl 4-bromobenzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H31BrO2/c1-3-5-7-8-9-10-12-19(11-6-4-2)23-20(22)17-13-15-18(21)16-14-17/h13-16,19H,3-12H2,1-2H3
InChIKeyLREOSMZDJWIWAG-UHFFFAOYSA-N
MW383.37 g/mol
LogP6.92
Rot. Bonds12

About tridecan-5-yl 4-bromobenzoate

tridecan-5-yl 4-bromobenzoate (PubChem CID 603242) has the molecular formula C20H31BrO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is tridecan-5-yl 4-bromobenzoate.

Molecular Properties

Compound Nametridecan-5-yl 4-bromobenzoate
PubChem CID603242
Molecular FormulaC20H31BrO2
Molecular Weight383.37 g/mol
Exact Mass382.15
IUPAC Nametridecan-5-yl 4-bromobenzoate
SMILESCCCCCCCCC(CCCC)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H31BrO2/c1-3-5-7-8-9-10-12-19(11-6-4-2)23-20(22)17-13-15-18(21)16-14-17/h13-16,19H,3-12H2,1-2H3
InChIKeyLREOSMZDJWIWAG-UHFFFAOYSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 56.92
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

pentadecan-5-yl 3-bromobenzoate
CID 603295
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
decan-4-yl benzoate
CID 13141769
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
tridecan-5-yl 3-methylbenzoate
CID 531568
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
octan-3-yl benzoate
CID 12820016
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794

Frequently Asked Questions

What is the IUPAC name of tridecan-5-yl 4-bromobenzoate?
The IUPAC name of tridecan-5-yl 4-bromobenzoate (CID 603242) is tridecan-5-yl 4-bromobenzoate.
What is the SMILES notation for tridecan-5-yl 4-bromobenzoate?
The canonical SMILES for tridecan-5-yl 4-bromobenzoate is CCCCCCCCC(CCCC)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of tridecan-5-yl 4-bromobenzoate?
The InChIKey is LREOSMZDJWIWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO2/c1-3-5-7-8-9-10-12-19(11-6-4-2)23-20(22)17-13-15-18(21)16-14-17/h13-16,19H,3-12H2,1-2H3.
What are the key properties of tridecan-5-yl 4-bromobenzoate?
tridecan-5-yl 4-bromobenzoate has a molecular weight of 383.37 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-5-yl 4-bromobenzoate is sourced from PubChem (CID 603242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).