3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione

C22H30O4 — CID 11485140

IUPAC3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(C(=O)C(C)Cc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C22H30O4/c1-13(2)11-17-20(24)18(21(25)26-17)19(23)14(3)12-15-7-9-16(10-8-15)22(4,5)6/h7-10,13-14,17-18H,11-12H2,1-6H3
InChIKeyXJMQODGHEBGIHK-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.89
Rot. Bonds6

About 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione

3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 11485140) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID11485140
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(C(=O)C(C)Cc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C22H30O4/c1-13(2)11-17-20(24)18(21(25)26-17)19(23)14(3)12-15-7-9-16(10-8-15)22(4,5)6/h7-10,13-14,17-18H,11-12H2,1-6H3
InChIKeyXJMQODGHEBGIHK-UHFFFAOYSA-N
XLogP3.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione 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 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione (CID 11485140) is 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione is CC(C)CC1OC(=O)C(C(=O)C(C)Cc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is XJMQODGHEBGIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(2)11-17-20(24)18(21(25)26-17)19(23)14(3)12-15-7-9-16(10-8-15)22(4,5)6/h7-10,13-14,17-18H,11-12H2,1-6H3.
What are the key properties of 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione?
3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 358.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)-2-methylpropanoyl]-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11485140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).