5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one

C15H18O2 — CID 11481629

IUPAC5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one
SMILESCCOC1=C(C)C(=O)C(Cc2ccccc2)C1
InChIInChI=1S/C15H18O2/c1-3-17-14-10-13(15(16)11(14)2)9-12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyPOBSIVMDJTXYLQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.13
Rot. Bonds4

About 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one

5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one (PubChem CID 11481629) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one
PubChem CID11481629
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one
SMILESCCOC1=C(C)C(=O)C(Cc2ccccc2)C1
InChIInChI=1S/C15H18O2/c1-3-17-14-10-13(15(16)11(14)2)9-12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3
InChIKeyPOBSIVMDJTXYLQ-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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ethyl (2Z)-2-(2-benzylcyclopropylidene)hexanoate
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ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
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(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
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(3R)-3-benzyl-1-(2-methylphenyl)pyrrolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one (CID 11481629) is 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one is CCOC1=C(C)C(=O)C(Cc2ccccc2)C1.
What is the InChIKey of 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one?
The InChIKey is POBSIVMDJTXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-17-14-10-13(15(16)11(14)2)9-12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3.
What are the key properties of 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one?
5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one has a molecular weight of 230.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-ethoxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 11481629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).