(5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate

C20H30O3 — CID 25114646

IUPAC(5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate
SMILESCCCc1ccc(CC)cc1COC(=O)C(C)(C)C(=O)C(C)C
InChIInChI=1S/C20H30O3/c1-7-9-16-11-10-15(8-2)12-17(16)13-23-19(22)20(5,6)18(21)14(3)4/h10-12,14H,7-9,13H2,1-6H3
InChIKeyAPYBXAALXWHIHS-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.50
Rot. Bonds8

About (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate

(5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate (PubChem CID 25114646) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate.

Molecular Properties

Compound Name(5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate
PubChem CID25114646
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate
SMILESCCCc1ccc(CC)cc1COC(=O)C(C)(C)C(=O)C(C)C
InChIInChI=1S/C20H30O3/c1-7-9-16-11-10-15(8-2)12-17(16)13-23-19(22)20(5,6)18(21)14(3)4/h10-12,14H,7-9,13H2,1-6H3
InChIKeyAPYBXAALXWHIHS-UHFFFAOYSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate?
The IUPAC name of (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate (CID 25114646) is (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate.
What is the SMILES notation for (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate?
The canonical SMILES for (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate is CCCc1ccc(CC)cc1COC(=O)C(C)(C)C(=O)C(C)C.
What is the InChIKey of (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate?
The InChIKey is APYBXAALXWHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-9-16-11-10-15(8-2)12-17(16)13-23-19(22)20(5,6)18(21)14(3)4/h10-12,14H,7-9,13H2,1-6H3.
What are the key properties of (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate?
(5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate has a molecular weight of 318.46 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-propylphenyl)methyl 2,2,4-trimethyl-3-oxopentanoate is sourced from PubChem (CID 25114646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).