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

C21H24O3 — CID 10171993

IUPAC6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione
SMILESCC(C)c1cccc(C#CC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIInChI=1S/C21H24O3/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,3-4,8-9,13-14H2,1-2H3
InChIKeyXOALDCYHSVKKQK-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.00
Rot. Bonds2

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

6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione (PubChem CID 10171993) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione
PubChem CID10171993
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione
SMILESCC(C)c1cccc(C#CC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIInChI=1S/C21H24O3/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,3-4,8-9,13-14H2,1-2H3
InChIKeyXOALDCYHSVKKQK-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-isopropylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 10471727
6-Cyclopentyl-6-[2-(4-isopropylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16076105
6-(3-ethylphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076108
6-Cyclopentyl-6-phenethyl-tetrahydropyran-2,4-dione
CID 16076101
6-Cyclopentyl-6-[2-(m-tolyl)ethyl]tetrahydropyran-2,4-dione
CID 16076106
Tert-butyl 1-benzyl-2-oxocyclopentane-1-carboxylate
CID 9970579
6-Cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728714
6-Cyclopentyl-6-(4-phenylbut-3-ynyl)tetrahydropyran-2,4-dione
CID 16074351
Methyl 2-[4-[4-(2-cyclopentyl-4,6-dioxo-tetrahydropyran-2-yl)but-1-ynyl]phenyl]acetate
CID 16074357
Tert-butyl 2-benzyl-2-fluoro-3-oxo-5-phenylpent-4-ynoate
CID 176438673
Tert-butyl 2-benzyl-3-oxobutanoate
CID 11770774
Ethyl 3-methyl-2-(3,5-dimethylphenylacetyl)butanoate
CID 21635576

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione (CID 10171993) is 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione is CC(C)c1cccc(C#CC2(C3CCCC3)CC(=O)CC(=O)O2)c1.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione?
The InChIKey is XOALDCYHSVKKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/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,3-4,8-9,13-14H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-propan-2-ylphenyl)ethynyl]oxane-2,4-dione has a molecular weight of 324.42 g/mol, XLogP of 4.00, 2 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)ethynyl]oxane-2,4-dione is sourced from PubChem (CID 10171993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).