benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate

C16H20O3 — CID 101063172

IUPACbenzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
SMILESCC1(C)CC(=O)C(CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20O3/c1-16(2)9-13(14(17)10-16)8-15(18)19-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyCIQVJLMDBNNPOC-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.13
Rot. Bonds4

About benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate

benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate (PubChem CID 101063172) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
PubChem CID101063172
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namebenzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
SMILESCC1(C)CC(=O)C(CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H20O3/c1-16(2)9-13(14(17)10-16)8-15(18)19-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyCIQVJLMDBNNPOC-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl hexanoate
CID 23367
Benzyl laurate
CID 8791
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246
Benzyl levulinate
CID 81359
Benzyloctyl adipate
CID 94037
gamma-Phenyl-gamma-butyrolactone
CID 13884
Benzyl linoleate
CID 5368290
Benzyl palmitate
CID 13908925
Benzyl nonanoate
CID 80960
Benzyl stearate
CID 79659
Benzyl hexacosanoate
CID 13981852

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
The IUPAC name of benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate (CID 101063172) is benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate.
What is the SMILES notation for benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
The canonical SMILES for benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate is CC1(C)CC(=O)C(CC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
The InChIKey is CIQVJLMDBNNPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-16(2)9-13(14(17)10-16)8-15(18)19-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3.
What are the key properties of benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate has a molecular weight of 260.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate is sourced from PubChem (CID 101063172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).