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

C20H26O4 — CID 16728694

IUPAC6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C
InChIInChI=1S/C20H26O4/c1-14-11-15(7-8-18(14)23-2)9-10-20(16-5-3-4-6-16)13-17(21)12-19(22)24-20/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3
InChIKeyXAVUGIGQBVUWME-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.77
Rot. Bonds5

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

6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione (PubChem CID 16728694) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione
PubChem CID16728694
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C
InChIInChI=1S/C20H26O4/c1-14-11-15(7-8-18(14)23-2)9-10-20(16-5-3-4-6-16)13-17(21)12-19(22)24-20/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3
InChIKeyXAVUGIGQBVUWME-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.77
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-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione (CID 16728694) is 6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1C.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is XAVUGIGQBVUWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-14-11-15(7-8-18(14)23-2)9-10-20(16-5-3-4-6-16)13-17(21)12-19(22)24-20/h7-8,11,16H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 330.42 g/mol, XLogP of 3.77, 5 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-methoxy-3-methylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 16728694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).