methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate

C11H16O3 — CID 101417804

IUPACmethyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1CC(C)=C(C)C1=O
InChIInChI=1S/C11H16O3/c1-6-5-9(10(12)7(6)2)8(3)11(13)14-4/h8-9H,5H2,1-4H3
InChIKeyQKSBLWOCGWXKIS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate

methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate (PubChem CID 101417804) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
PubChem CID101417804
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1CC(C)=C(C)C1=O
InChIInChI=1S/C11H16O3/c1-6-5-9(10(12)7(6)2)8(3)11(13)14-4/h8-9H,5H2,1-4H3
InChIKeyQKSBLWOCGWXKIS-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dimethyl-4-oxo-2-cyclopentene-1-carboxylic acid
CID 129670889
Methyl 3-cyclopropyl-5-fluoro-2,4-dimethyl-6-oxohept-4-enoate
CID 123377863
3,4-Dimethyl-2-oxocyclopent-3-enylacetic acid
CID 578973
Methyl 2-(4-methyl-2-oxocyclohex-3-en-1-yl)propanoate
CID 13946048
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
methyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 10750942
Methyl 2-(3,4-dimethyl-2-oxo-1-cyclopent-3-enyl)acetate
CID 10997663
Methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 14199208
ethyl (1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 51031582
Methyl 2-(2-oxo-3,4-dipropylcyclopent-3-en-1-yl)acetate
CID 101417802
methyl (1R,5S)-2,5-ditert-butyl-4-oxocyclopent-2-ene-1-carboxylate
CID 134922680
Methyl 2-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)acetate
CID 134973664

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
The IUPAC name of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate (CID 101417804) is methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate.
What is the SMILES notation for methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
The canonical SMILES for methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate is COC(=O)C(C)C1CC(C)=C(C)C1=O.
What is the InChIKey of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
The InChIKey is QKSBLWOCGWXKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-5-9(10(12)7(6)2)8(3)11(13)14-4/h8-9H,5H2,1-4H3.
What are the key properties of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate?
methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate is sourced from PubChem (CID 101417804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).