6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione

C21H28O4 — CID 10020396

IUPAC6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione
SMILESCCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C
InChIInChI=1S/C21H28O4/c1-3-24-19-9-8-16(12-15(19)2)10-11-21(17-6-4-5-7-17)14-18(22)13-20(23)25-21/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3
InChIKeyBWAFAGOZLGGYRU-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.16
Rot. Bonds6

About 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione (PubChem CID 10020396) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione
PubChem CID10020396
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione
SMILESCCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C
InChIInChI=1S/C21H28O4/c1-3-24-19-9-8-16(12-15(19)2)10-11-21(17-6-4-5-7-17)14-18(22)13-20(23)25-21/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3
InChIKeyBWAFAGOZLGGYRU-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione (CID 10020396) is 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione is CCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is BWAFAGOZLGGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-3-24-19-9-8-16(12-15(19)2)10-11-21(17-6-4-5-7-17)14-18(22)13-20(23)25-21/h8-9,12,17H,3-7,10-11,13-14H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 344.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 10020396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).