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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Related Compounds

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(r)-5,5-Dimethyl-4-(3'-oxo-butyl)-4,5-dihydrofuran-2(3h)-one
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tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate
CID 102130667
tert-butyl (1R)-3-oxo-1-propan-2-ylcyclopentane-1-carboxylate
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Tert-butyl 3-oxo-1-propan-2-ylcyclopentane-1-carboxylate
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[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
CID 139255197
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
[(1R,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 21764960
2-(6-Carbethoxy-5,5-dimethylhexyl)cyclopentan-1-one
CID 13289783
3-Ethyl-3,4-dimethyl-1-oxaspiro[4.4]nonan-2-one
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2-(3-Oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate
CID 23561943

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).