2-methylbutyl 4-(4-octylphenyl)benzoate

C26H36O2 — CID 2851943

IUPAC2-methylbutyl 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C26H36O2/c1-4-6-7-8-9-10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26(27)28-20-21(3)5-2/h12-19,21H,4-11,20H2,1-3H3
InChIKeyUZGDQUWQCZLUPF-UHFFFAOYSA-N
MW380.57 g/mol
LogP7.46
Rot. Bonds12

About 2-methylbutyl 4-(4-octylphenyl)benzoate

2-methylbutyl 4-(4-octylphenyl)benzoate (PubChem CID 2851943) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-methylbutyl 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-(4-octylphenyl)benzoate
PubChem CID2851943
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name2-methylbutyl 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1
InChIInChI=1S/C26H36O2/c1-4-6-7-8-9-10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26(27)28-20-21(3)5-2/h12-19,21H,4-11,20H2,1-3H3
InChIKeyUZGDQUWQCZLUPF-UHFFFAOYSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylbutyl 4-(4-octylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
2-methylpentyl 4-butylbenzoate
CID 91723771
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate
CID 139798414
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
2-methylbutyl 4-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate;2-methylbutyl 4-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 88660622
2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 57133961

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-(4-octylphenyl)benzoate?
The IUPAC name of 2-methylbutyl 4-(4-octylphenyl)benzoate (CID 2851943) is 2-methylbutyl 4-(4-octylphenyl)benzoate.
What is the SMILES notation for 2-methylbutyl 4-(4-octylphenyl)benzoate?
The canonical SMILES for 2-methylbutyl 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OCC(C)CC)cc2)cc1.
What is the InChIKey of 2-methylbutyl 4-(4-octylphenyl)benzoate?
The InChIKey is UZGDQUWQCZLUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2/c1-4-6-7-8-9-10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26(27)28-20-21(3)5-2/h12-19,21H,4-11,20H2,1-3H3.
What are the key properties of 2-methylbutyl 4-(4-octylphenyl)benzoate?
2-methylbutyl 4-(4-octylphenyl)benzoate has a molecular weight of 380.57 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 2851943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).