bis(2-propylbenzoyl) 2,4-dimethylpentanedioate

C27H32O6 — CID 172807376

IUPACbis(2-propylbenzoyl) 2,4-dimethylpentanedioate
SMILESCCCc1ccccc1C(=O)OC(=O)C(C)CC(C)C(=O)OC(=O)c1ccccc1CCC
InChIInChI=1S/C27H32O6/c1-5-11-20-13-7-9-15-22(20)26(30)32-24(28)18(3)17-19(4)25(29)33-27(31)23-16-10-8-14-21(23)12-6-2/h7-10,13-16,18-19H,5-6,11-12,17H2,1-4H3
InChIKeyRRTJRMREMOZWFS-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.32
Rot. Bonds10

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

bis(2-propylbenzoyl) 2,4-dimethylpentanedioate (PubChem CID 172807376) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is bis(2-propylbenzoyl) 2,4-dimethylpentanedioate.

Molecular Properties

Compound Namebis(2-propylbenzoyl) 2,4-dimethylpentanedioate
PubChem CID172807376
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Namebis(2-propylbenzoyl) 2,4-dimethylpentanedioate
SMILESCCCc1ccccc1C(=O)OC(=O)C(C)CC(C)C(=O)OC(=O)c1ccccc1CCC
InChIInChI=1S/C27H32O6/c1-5-11-20-13-7-9-15-22(20)26(30)32-24(28)18(3)17-19(4)25(29)33-27(31)23-16-10-8-14-21(23)12-6-2/h7-10,13-16,18-19H,5-6,11-12,17H2,1-4H3
InChIKeyRRTJRMREMOZWFS-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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-propylbenzoyl) 2,4-dimethylpentanedioate?
The IUPAC name of bis(2-propylbenzoyl) 2,4-dimethylpentanedioate (CID 172807376) is bis(2-propylbenzoyl) 2,4-dimethylpentanedioate.
What is the SMILES notation for bis(2-propylbenzoyl) 2,4-dimethylpentanedioate?
The canonical SMILES for bis(2-propylbenzoyl) 2,4-dimethylpentanedioate is CCCc1ccccc1C(=O)OC(=O)C(C)CC(C)C(=O)OC(=O)c1ccccc1CCC.
What is the InChIKey of bis(2-propylbenzoyl) 2,4-dimethylpentanedioate?
The InChIKey is RRTJRMREMOZWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-5-11-20-13-7-9-15-22(20)26(30)32-24(28)18(3)17-19(4)25(29)33-27(31)23-16-10-8-14-21(23)12-6-2/h7-10,13-16,18-19H,5-6,11-12,17H2,1-4H3.
What are the key properties of bis(2-propylbenzoyl) 2,4-dimethylpentanedioate?
bis(2-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(2-propylbenzoyl) 2,4-dimethylpentanedioate is sourced from PubChem (CID 172807376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).