6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione

C21H28O3 — CID 10471727

IUPAC6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione
SMILESCC(C)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIInChI=1S/C21H28O3/c1-15(2)17-7-5-6-16(12-17)10-11-21(18-8-3-4-9-18)14-19(22)13-20(23)24-21/h5-7,12,15,18H,3-4,8-11,13-14H2,1-2H3
InChIKeyPBCKOBZTPBNOBL-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.58
Rot. Bonds5

About 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione (PubChem CID 10471727) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione
PubChem CID10471727
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione
SMILESCC(C)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIInChI=1S/C21H28O3/c1-15(2)17-7-5-6-16(12-17)10-11-21(18-8-3-4-9-18)14-19(22)13-20(23)24-21/h5-7,12,15,18H,3-4,8-11,13-14H2,1-2H3
InChIKeyPBCKOBZTPBNOBL-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.58
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-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione (CID 10471727) is 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione is CC(C)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is PBCKOBZTPBNOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-15(2)17-7-5-6-16(12-17)10-11-21(18-8-3-4-9-18)14-19(22)13-20(23)24-21/h5-7,12,15,18H,3-4,8-11,13-14H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 328.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 10471727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).