3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate

C16H28O3 — CID 118605267

IUPAC3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC)(CC)C1CCC(=O)C1
InChIInChI=1S/C16H28O3/c1-6-15(4,5)14(18)19-16(7-2,8-3)12-9-10-13(17)11-12/h12H,6-11H2,1-5H3
InChIKeyZLRRPNNWUIWPRZ-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.89
Rot. Bonds6

About 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate

3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate (PubChem CID 118605267) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate
PubChem CID118605267
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC)(CC)C1CCC(=O)C1
InChIInChI=1S/C16H28O3/c1-6-15(4,5)14(18)19-16(7-2,8-3)12-9-10-13(17)11-12/h12H,6-11H2,1-5H3
InChIKeyZLRRPNNWUIWPRZ-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate?
The IUPAC name of 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate (CID 118605267) is 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC)(CC)C1CCC(=O)C1.
What is the InChIKey of 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate?
The InChIKey is ZLRRPNNWUIWPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-6-15(4,5)14(18)19-16(7-2,8-3)12-9-10-13(17)11-12/h12H,6-11H2,1-5H3.
What are the key properties of 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate?
3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate has a molecular weight of 268.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 118605267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).