methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate

C10H14O3 — CID 13293785

IUPACmethyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C)(C)C1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(2,3)8(11)7(6)9(12)13-4/h5H2,1-4H3
InChIKeyMEMDQLYTLDVOBT-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate

methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate (PubChem CID 13293785) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate
PubChem CID13293785
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C)(C)C1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(2,3)8(11)7(6)9(12)13-4/h5H2,1-4H3
InChIKeyMEMDQLYTLDVOBT-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate (CID 13293785) is methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate is COC(=O)C1=C(C)CC(C)(C)C1=O.
What is the InChIKey of methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is MEMDQLYTLDVOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-10(2,3)8(11)7(6)9(12)13-4/h5H2,1-4H3.
What are the key properties of methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate?
methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-trimethyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 13293785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).