6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C22H30O3 — CID 16728679

IUPAC6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCC(C)(C)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIInChI=1S/C22H30O3/c1-21(2,3)18-10-6-7-16(13-18)11-12-22(17-8-4-5-9-17)15-19(23)14-20(24)25-22/h6-7,10,13,17H,4-5,8-9,11-12,14-15H2,1-3H3
InChIKeyNLJNVEGFXQQPFS-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.75
Rot. Bonds4

About 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 16728679) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
PubChem CID16728679
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCC(C)(C)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIInChI=1S/C22H30O3/c1-21(2,3)18-10-6-7-16(13-18)11-12-22(17-8-4-5-9-17)15-19(23)14-20(24)25-22/h6-7,10,13,17H,4-5,8-9,11-12,14-15H2,1-3H3
InChIKeyNLJNVEGFXQQPFS-UHFFFAOYSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 16728679) is 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is CC(C)(C)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1.
What is the InChIKey of 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The InChIKey is NLJNVEGFXQQPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-21(2,3)18-10-6-7-16(13-18)11-12-22(17-8-4-5-9-17)15-19(23)14-20(24)25-22/h6-7,10,13,17H,4-5,8-9,11-12,14-15H2,1-3H3.
What are the key properties of 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 342.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-tert-butylphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 16728679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).