methyl 2-(3-methylidene-2-oxocyclopentyl)acetate

C9H12O3 — CID 130029714

IUPACmethyl 2-(3-methylidene-2-oxocyclopentyl)acetate
SMILESC=C1CCC(CC(=O)OC)C1=O
InChIInChI=1S/C9H12O3/c1-6-3-4-7(9(6)11)5-8(10)12-2/h7H,1,3-5H2,2H3
InChIKeyDRPABQFRMCAMMO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About methyl 2-(3-methylidene-2-oxocyclopentyl)acetate

methyl 2-(3-methylidene-2-oxocyclopentyl)acetate (PubChem CID 130029714) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-(3-methylidene-2-oxocyclopentyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methylidene-2-oxocyclopentyl)acetate
PubChem CID130029714
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-(3-methylidene-2-oxocyclopentyl)acetate
SMILESC=C1CCC(CC(=O)OC)C1=O
InChIInChI=1S/C9H12O3/c1-6-3-4-7(9(6)11)5-8(10)12-2/h7H,1,3-5H2,2H3
InChIKeyDRPABQFRMCAMMO-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-isopropenyl-6-oxoheptanoate
CID 443172
(3R)-3-isopropenyl-6-oxoheptanoate
CID 443188
3-Isopropenyl-6-oxoheptanoate
CID 4488712
Methyl 2-methyl-4-methylenecyclopentanecarboxylate
CID 565539
Methyl 2-(2-methylidenecyclopentyl)acetate
CID 11116269
Sarkomycin methyl ester
CID 13877286
1-Methyl cyclopentyl acrylate
CID 18533533
trans-methyl (1S,2S)-2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 121340241
Methyl 7-fluoro-2-(3-oxobut-1-en-2-yl)heptanoate
CID 89856492
1,2-Cyclopentanedicarboxylic acid, 4-methylene-, dimethyl ester, trans-
CID 642644
trans-methyl (1R,2R)-2-methyl-4-methylidenecyclopentane-1-carboxylate
CID 12537218
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylidene-2-oxocyclopentyl)acetate?
The IUPAC name of methyl 2-(3-methylidene-2-oxocyclopentyl)acetate (CID 130029714) is methyl 2-(3-methylidene-2-oxocyclopentyl)acetate.
What is the SMILES notation for methyl 2-(3-methylidene-2-oxocyclopentyl)acetate?
The canonical SMILES for methyl 2-(3-methylidene-2-oxocyclopentyl)acetate is C=C1CCC(CC(=O)OC)C1=O.
What is the InChIKey of methyl 2-(3-methylidene-2-oxocyclopentyl)acetate?
The InChIKey is DRPABQFRMCAMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-4-7(9(6)11)5-8(10)12-2/h7H,1,3-5H2,2H3.
What are the key properties of methyl 2-(3-methylidene-2-oxocyclopentyl)acetate?
methyl 2-(3-methylidene-2-oxocyclopentyl)acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylidene-2-oxocyclopentyl)acetate is sourced from PubChem (CID 130029714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).