methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate

C8H10O3 — CID 98081987

IUPACmethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)C=C1C
InChIInChI=1S/C8H10O3/c1-5-3-6(9)4-7(5)8(10)11-2/h3,7H,4H2,1-2H3/t7-/m0/s1
InChIKeyLGEQHFPQMQZIGO-ZETCQYMHSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds1

About methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate

methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 98081987) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID98081987
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)C=C1C
InChIInChI=1S/C8H10O3/c1-5-3-6(9)4-7(5)8(10)11-2/h3,7H,4H2,1-2H3/t7-/m0/s1
InChIKeyLGEQHFPQMQZIGO-ZETCQYMHSA-N
XLogP0.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,2,3-Trimethyl-5-oxocyclopent-3-en-1-yl)acetate
CID 9542992
Methyl 5-oxocyclohex-3-ene-1-carboxylate
CID 12647064
Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 11332690
[(R)-2,2,3-trimethyl-2-oxocyclopent-3-en-1-yl]acetate
CID 57339248
methyl (Z)-7-[(1S,5E)-5-[(Z)-oct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 117990565
methyl (Z)-7-[(1S,5E)-4-oxo-5-propylidenecyclopent-2-en-1-yl]hept-5-enoate
CID 117990567
(1E,4S,10Z,13S)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 117990622
(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467644
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
Methyl 4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 59856273
Methyl 2-(2-oxocyclopent-3-en-1-yl)acetate
CID 85886740
(1E,4S,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 155810731

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate (CID 98081987) is methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate is COC(=O)[C@H]1CC(=O)C=C1C.
What is the InChIKey of methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is LGEQHFPQMQZIGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-3-6(9)4-7(5)8(10)11-2/h3,7H,4H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-methyl-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 98081987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).