butyl 3,4,5-tributyl-2-propan-2-ylbenzoate

C26H44O2 — CID 175035934

IUPACbutyl 3,4,5-tributyl-2-propan-2-ylbenzoate
SMILESCCCCOC(=O)c1cc(CCCC)c(CCCC)c(CCCC)c1C(C)C
InChIInChI=1S/C26H44O2/c1-7-11-15-21-19-24(26(27)28-18-14-10-4)25(20(5)6)23(17-13-9-3)22(21)16-12-8-2/h19-20H,7-18H2,1-6H3
InChIKeyWSNZVVCVAYPHQK-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.79
Rot. Bonds14

About butyl 3,4,5-tributyl-2-propan-2-ylbenzoate

butyl 3,4,5-tributyl-2-propan-2-ylbenzoate (PubChem CID 175035934) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is butyl 3,4,5-tributyl-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namebutyl 3,4,5-tributyl-2-propan-2-ylbenzoate
PubChem CID175035934
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Namebutyl 3,4,5-tributyl-2-propan-2-ylbenzoate
SMILESCCCCOC(=O)c1cc(CCCC)c(CCCC)c(CCCC)c1C(C)C
InChIInChI=1S/C26H44O2/c1-7-11-15-21-19-24(26(27)28-18-14-10-4)25(20(5)6)23(17-13-9-3)22(21)16-12-8-2/h19-20H,7-18H2,1-6H3
InChIKeyWSNZVVCVAYPHQK-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.79
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

pentyl 4-hydroxy-2,3,5-tripentylbenzoate
CID 175448275
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 2,4,5-trihydroxybenzoate
CID 139941755
butyl 2-propylbenzoate
CID 20558593
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 3,4,5-tributyl-2-propan-2-ylbenzoate?
The IUPAC name of butyl 3,4,5-tributyl-2-propan-2-ylbenzoate (CID 175035934) is butyl 3,4,5-tributyl-2-propan-2-ylbenzoate.
What is the SMILES notation for butyl 3,4,5-tributyl-2-propan-2-ylbenzoate?
The canonical SMILES for butyl 3,4,5-tributyl-2-propan-2-ylbenzoate is CCCCOC(=O)c1cc(CCCC)c(CCCC)c(CCCC)c1C(C)C.
What is the InChIKey of butyl 3,4,5-tributyl-2-propan-2-ylbenzoate?
The InChIKey is WSNZVVCVAYPHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-7-11-15-21-19-24(26(27)28-18-14-10-4)25(20(5)6)23(17-13-9-3)22(21)16-12-8-2/h19-20H,7-18H2,1-6H3.
What are the key properties of butyl 3,4,5-tributyl-2-propan-2-ylbenzoate?
butyl 3,4,5-tributyl-2-propan-2-ylbenzoate has a molecular weight of 388.64 g/mol, XLogP of 7.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4,5-tributyl-2-propan-2-ylbenzoate is sourced from PubChem (CID 175035934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).