3-hexylundecyl benzoate

C24H40O2 — CID 134363944

IUPAC3-hexylundecyl benzoate
SMILESCCCCCCCCC(CCCCCC)CCOC(=O)c1ccccc1
InChIInChI=1S/C24H40O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23/h11,14-15,18-19,22H,3-10,12-13,16-17,20-21H2,1-2H3
InChIKeyLRHOGKWCHFPYHU-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.57
Rot. Bonds16

About 3-hexylundecyl benzoate

3-hexylundecyl benzoate (PubChem CID 134363944) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 3-hexylundecyl benzoate.

Molecular Properties

Compound Name3-hexylundecyl benzoate
PubChem CID134363944
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name3-hexylundecyl benzoate
SMILESCCCCCCCCC(CCCCCC)CCOC(=O)c1ccccc1
InChIInChI=1S/C24H40O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23/h11,14-15,18-19,22H,3-10,12-13,16-17,20-21H2,1-2H3
InChIKeyLRHOGKWCHFPYHU-UHFFFAOYSA-N
XLogP7.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.57
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

2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
hexyl benzoate
CID 23235
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
5-methyldecyl benzoate
CID 100952637
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
2-aminodecyl benzoate
CID 141308993
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
1-O-hexyl 2-O-[3-(2-methoxyethyl)octyl] benzene-1,2-dicarboxylate
CID 6424115

Frequently Asked Questions

What is the IUPAC name of 3-hexylundecyl benzoate?
The IUPAC name of 3-hexylundecyl benzoate (CID 134363944) is 3-hexylundecyl benzoate.
What is the SMILES notation for 3-hexylundecyl benzoate?
The canonical SMILES for 3-hexylundecyl benzoate is CCCCCCCCC(CCCCCC)CCOC(=O)c1ccccc1.
What is the InChIKey of 3-hexylundecyl benzoate?
The InChIKey is LRHOGKWCHFPYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-3-5-7-9-10-13-17-22(16-12-8-6-4-2)20-21-26-24(25)23-18-14-11-15-19-23/h11,14-15,18-19,22H,3-10,12-13,16-17,20-21H2,1-2H3.
What are the key properties of 3-hexylundecyl benzoate?
3-hexylundecyl benzoate has a molecular weight of 360.58 g/mol, XLogP of 7.57, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylundecyl benzoate is sourced from PubChem (CID 134363944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).