[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate

C32H38O4 — CID 126566862

IUPAC[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)Oc1cccc(CC(C)C)c1OC(=O)c1ccccc1CCCC
InChIInChI=1S/C32H38O4/c1-5-7-14-24-16-9-11-19-27(24)31(33)35-29-21-13-18-26(22-23(3)4)30(29)36-32(34)28-20-12-10-17-25(28)15-8-6-2/h9-13,16-21,23H,5-8,14-15,22H2,1-4H3
InChIKeyWJCRQLDLAOFNJS-UHFFFAOYSA-N
MW486.65 g/mol
LogP8.01
Rot. Bonds12

About [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate

[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate (PubChem CID 126566862) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate.

Molecular Properties

Compound Name[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
PubChem CID126566862
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate
SMILESCCCCc1ccccc1C(=O)Oc1cccc(CC(C)C)c1OC(=O)c1ccccc1CCCC
InChIInChI=1S/C32H38O4/c1-5-7-14-24-16-9-11-19-27(24)31(33)35-29-21-13-18-26(22-23(3)4)30(29)36-32(34)28-20-12-10-17-25(28)15-8-6-2/h9-13,16-21,23H,5-8,14-15,22H2,1-4H3
InChIKeyWJCRQLDLAOFNJS-UHFFFAOYSA-N
XLogP8.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate 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

[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
[2-hexanoyloxy-3-(2-methylpropyl)phenyl] hexanoate
CID 90024541
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
phenyl 2-butylbenzoate
CID 22439993
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102
(2-hexylphenyl) 3-hexyl-2-hydroxybenzoate
CID 54026467
2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate
CID 69334519
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
2-docosylbenzenecarboperoxoic acid
CID 90868590
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044

Frequently Asked Questions

What is the IUPAC name of [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate?
The IUPAC name of [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate (CID 126566862) is [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate.
What is the SMILES notation for [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate?
The canonical SMILES for [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate is CCCCc1ccccc1C(=O)Oc1cccc(CC(C)C)c1OC(=O)c1ccccc1CCCC.
What is the InChIKey of [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate?
The InChIKey is WJCRQLDLAOFNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-5-7-14-24-16-9-11-19-27(24)31(33)35-29-21-13-18-26(22-23(3)4)30(29)36-32(34)28-20-12-10-17-25(28)15-8-6-2/h9-13,16-21,23H,5-8,14-15,22H2,1-4H3.
What are the key properties of [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate?
[2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate has a molecular weight of 486.65 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butylbenzoyl)oxy-3-(2-methylpropyl)phenyl] 2-butylbenzoate is sourced from PubChem (CID 126566862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).