butyl 4-tert-butylbenzoate

C15H22O2 — CID 2794169

IUPACbutyl 4-tert-butylbenzoate
SMILESCCCCOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyBMSNGGLCKZGIEY-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.94
Rot. Bonds4

About butyl 4-tert-butylbenzoate

butyl 4-tert-butylbenzoate (PubChem CID 2794169) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is butyl 4-tert-butylbenzoate.

Molecular Properties

Compound Namebutyl 4-tert-butylbenzoate
PubChem CID2794169
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namebutyl 4-tert-butylbenzoate
SMILESCCCCOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyBMSNGGLCKZGIEY-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of butyl 4-tert-butylbenzoate?
The IUPAC name of butyl 4-tert-butylbenzoate (CID 2794169) is butyl 4-tert-butylbenzoate.
What is the SMILES notation for butyl 4-tert-butylbenzoate?
The canonical SMILES for butyl 4-tert-butylbenzoate is CCCCOC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of butyl 4-tert-butylbenzoate?
The InChIKey is BMSNGGLCKZGIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2,3)4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of butyl 4-tert-butylbenzoate?
butyl 4-tert-butylbenzoate has a molecular weight of 234.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-tert-butylbenzoate is sourced from PubChem (CID 2794169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).