methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate

C12H18O3 — CID 14199208

IUPACmethyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCC1=C(CC)C(=O)C(CC(=O)OC)C1
InChIInChI=1S/C12H18O3/c1-4-8-6-9(7-11(13)15-3)12(14)10(8)5-2/h9H,4-7H2,1-3H3
InChIKeyYJJZRYLIAPHQJN-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate

methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate (PubChem CID 14199208) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
PubChem CID14199208
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCCC1=C(CC)C(=O)C(CC(=O)OC)C1
InChIInChI=1S/C12H18O3/c1-4-8-6-9(7-11(13)15-3)12(14)10(8)5-2/h9H,4-7H2,1-3H3
InChIKeyYJJZRYLIAPHQJN-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclopentene-1-acetic acid, 3-oxo-2-pentyl-, methyl ester
CID 90634
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
tert-butyl 4-oxo-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylate
CID 102378135
methyl (4R,5R)-4,5-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-indene-4-carboxylate
CID 134970213
methyl (4S)-6-oxo-1,2,3,3a,4,5-hexahydroindene-4-carboxylate
CID 359547
methyl (4R,9aR)-1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 376192
Methyl (2-methyl-5-oxocyclopent-1-en-1-yl)acetate
CID 12474506
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Methyl 1-acetyl-2-ethyl-3-oxo-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-4-carboxylate
CID 495496
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate?
The IUPAC name of methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate (CID 14199208) is methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate is CCC1=C(CC)C(=O)C(CC(=O)OC)C1.
What is the InChIKey of methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate?
The InChIKey is YJJZRYLIAPHQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-8-6-9(7-11(13)15-3)12(14)10(8)5-2/h9H,4-7H2,1-3H3.
What are the key properties of methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate?
methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-diethyl-2-oxocyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 14199208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).