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

C10H16O3 — CID 86010603

IUPACmethyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
SMILESCOC(=O)CC1CC(C)(C)CC1=O
InChIInChI=1S/C10H16O3/c1-10(2)5-7(8(11)6-10)4-9(12)13-3/h7H,4-6H2,1-3H3
InChIKeyUSRDOSUQAULFDK-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds2

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

methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate (PubChem CID 86010603) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
PubChem CID86010603
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate
SMILESCOC(=O)CC1CC(C)(C)CC1=O
InChIInChI=1S/C10H16O3/c1-10(2)5-7(8(11)6-10)4-9(12)13-3/h7H,4-6H2,1-3H3
InChIKeyUSRDOSUQAULFDK-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(2-oxocyclopentyl)acetate
CID 11217375
Methyl 2-acetyl-5-methylcyclopentane-1-carboxylate
CID 73833480
Butyl 2-(2-oxocyclopentyl)acetate
CID 11264079
Methyl 2,2-dimethyl-4-oxocyclopentane-1-carboxylate
CID 83816191
Decanoic acid, 5,5-dimethyl-9-oxo-, methyl ester
CID 549826
Ethyl 2-(3-oxospiro[4.5]decan-2-yl)acetate
CID 101175007
Methyl 4-methyl-4-(3-methyl-2-oxocyclopentyl)pentanoate
CID 135071051
methyl 2-[(1S)-1-methyl-2-oxocyclopentyl]acetate
CID 9855584
Ethyl 2-(1-methyl-2-oxocyclopentyl)acetate
CID 12292030
Methyl 3-ethylcyclopentane-1-carboxylate
CID 20380553
Methyl 4-(1-methyl-2,5-dioxocyclopentyl)butanoate
CID 70348223
Cyclopentanebutanoic acid, 2-oxo-, methyl ester
CID 558371

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
The IUPAC name of methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate (CID 86010603) is methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate.
What is the SMILES notation for methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
The canonical SMILES for methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate is COC(=O)CC1CC(C)(C)CC1=O.
What is the InChIKey of methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
The InChIKey is USRDOSUQAULFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)5-7(8(11)6-10)4-9(12)13-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate?
methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-dimethyl-2-oxocyclopentyl)acetate is sourced from PubChem (CID 86010603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).