methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate

C11H16O3 — CID 11052558

IUPACmethyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(C(C)=O)CC(C)=C(C)C1
InChIInChI=1S/C11H16O3/c1-7-5-11(9(3)12,6-8(7)2)10(13)14-4/h5-6H2,1-4H3
InChIKeyRHIUJGKBCKDOER-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate

methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate (PubChem CID 11052558) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate
PubChem CID11052558
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(C(C)=O)CC(C)=C(C)C1
InChIInChI=1S/C11H16O3/c1-7-5-11(9(3)12,6-8(7)2)10(13)14-4/h5-6H2,1-4H3
InChIKeyRHIUJGKBCKDOER-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate (CID 11052558) is methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate is COC(=O)C1(C(C)=O)CC(C)=C(C)C1.
What is the InChIKey of methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate?
The InChIKey is RHIUJGKBCKDOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-5-11(9(3)12,6-8(7)2)10(13)14-4/h5-6H2,1-4H3.
What are the key properties of methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate?
methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3,4-dimethylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 11052558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).