methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate

C8H10O3 — CID 45090168

IUPACmethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=CC1=O
InChIInChI=1S/C8H10O3/c1-8(7(10)11-2)5-3-4-6(8)9/h3-4H,5H2,1-2H3/t8-/m0/s1
InChIKeyHXGOTJQNHPFADK-QMMMGPOBSA-N
MW154.16 g/mol
LogP0.69
Rot. Bonds1

About methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate

methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate (PubChem CID 45090168) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
PubChem CID45090168
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC=CC1=O
InChIInChI=1S/C8H10O3/c1-8(7(10)11-2)5-3-4-6(8)9/h3-4H,5H2,1-2H3/t8-/m0/s1
InChIKeyHXGOTJQNHPFADK-QMMMGPOBSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 274454
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
(1-Methyl-2-oxocyclopent-3-en-1-yl)methyl acetate
CID 85796400
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
1-Acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid
CID 54096216
Acetyl 2,5-dioxocyclopent-3-ene-1-carboxylate
CID 91018740
5,5-Dimethyl-4-acetoxy-2-cyclopentenone
CID 22768572

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate (CID 45090168) is methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate is COC(=O)[C@@]1(C)CC=CC1=O.
What is the InChIKey of methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is HXGOTJQNHPFADK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O3/c1-8(7(10)11-2)5-3-4-6(8)9/h3-4H,5H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (1S)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate?
methyl (1S)-1-methyl-2-oxocyclopent-3-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)-1-methyl-2-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 45090168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).