bis(4-propylbenzoyl) 2,4-dimethylpentanedioate

C27H32O6 — CID 172743150

IUPACbis(4-propylbenzoyl) 2,4-dimethylpentanedioate
SMILESCCCc1ccc(C(=O)OC(=O)C(C)CC(C)C(=O)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C27H32O6/c1-5-7-20-9-13-22(14-10-20)26(30)32-24(28)18(3)17-19(4)25(29)33-27(31)23-15-11-21(8-6-2)12-16-23/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyJJCFJUQNRDHYJV-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.32
Rot. Bonds10

About bis(4-propylbenzoyl) 2,4-dimethylpentanedioate

bis(4-propylbenzoyl) 2,4-dimethylpentanedioate (PubChem CID 172743150) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is bis(4-propylbenzoyl) 2,4-dimethylpentanedioate.

Molecular Properties

Compound Namebis(4-propylbenzoyl) 2,4-dimethylpentanedioate
PubChem CID172743150
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Namebis(4-propylbenzoyl) 2,4-dimethylpentanedioate
SMILESCCCc1ccc(C(=O)OC(=O)C(C)CC(C)C(=O)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C27H32O6/c1-5-7-20-9-13-22(14-10-20)26(30)32-24(28)18(3)17-19(4)25(29)33-27(31)23-15-11-21(8-6-2)12-16-23/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyJJCFJUQNRDHYJV-UHFFFAOYSA-N
XLogP5.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(4-propylbenzoyl) 2,4-dimethylpentanedioate 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-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethane;2-methyl-1-(4-propylphenyl)butan-1-one;molecular hydrogen
CID 156886026
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
2-(aminomethoxy)ethyl 4-propylbenzoate
CID 144917762
2-(4-methylpentoxy)ethyl 4-propylbenzoate
CID 140608691
[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate
CID 134263019
methyl 2-(4-propylphenyl)propanoate
CID 62801402
3-amino-2-methyl-1-(4-propylphenyl)butan-1-one
CID 116612122

Frequently Asked Questions

What is the IUPAC name of bis(4-propylbenzoyl) 2,4-dimethylpentanedioate?
The IUPAC name of bis(4-propylbenzoyl) 2,4-dimethylpentanedioate (CID 172743150) is bis(4-propylbenzoyl) 2,4-dimethylpentanedioate.
What is the SMILES notation for bis(4-propylbenzoyl) 2,4-dimethylpentanedioate?
The canonical SMILES for bis(4-propylbenzoyl) 2,4-dimethylpentanedioate is CCCc1ccc(C(=O)OC(=O)C(C)CC(C)C(=O)OC(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of bis(4-propylbenzoyl) 2,4-dimethylpentanedioate?
The InChIKey is JJCFJUQNRDHYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-5-7-20-9-13-22(14-10-20)26(30)32-24(28)18(3)17-19(4)25(29)33-27(31)23-15-11-21(8-6-2)12-16-23/h9-16,18-19H,5-8,17H2,1-4H3.
What are the key properties of bis(4-propylbenzoyl) 2,4-dimethylpentanedioate?
bis(4-propylbenzoyl) 2,4-dimethylpentanedioate has a molecular weight of 452.55 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propylbenzoyl) 2,4-dimethylpentanedioate is sourced from PubChem (CID 172743150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).