3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one

C9H12O3 — CID 14068214

IUPAC3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one
SMILESCO/C=C/C1CC(OC)=CC1=O
InChIInChI=1S/C9H12O3/c1-11-4-3-7-5-8(12-2)6-9(7)10/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyHERCGRUJFITABO-ONEGZZNKSA-N
MW168.19 g/mol
LogP1.27
Rot. Bonds3

About 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one

3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one (PubChem CID 14068214) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one
PubChem CID14068214
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one
SMILESCO/C=C/C1CC(OC)=CC1=O
InChIInChI=1S/C9H12O3/c1-11-4-3-7-5-8(12-2)6-9(7)10/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyHERCGRUJFITABO-ONEGZZNKSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one?
The IUPAC name of 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one (CID 14068214) is 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one is CO/C=C/C1CC(OC)=CC1=O.
What is the InChIKey of 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one?
The InChIKey is HERCGRUJFITABO-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-4-3-7-5-8(12-2)6-9(7)10/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one?
3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(E)-2-methoxyethenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 14068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).