(1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate

C16H16O3 — CID 90672019

IUPAC(1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate
SMILESCC1(COC(=O)/C=C/c2ccccc2)CC=CC1=O
InChIInChI=1S/C16H16O3/c1-16(11-5-8-14(16)17)12-19-15(18)10-9-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/b10-9+
InChIKeyPSSFZHLYIBHXOH-MDZDMXLPSA-N
MW256.30 g/mol
LogP2.78
Rot. Bonds4

About (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate

(1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate (PubChem CID 90672019) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate
PubChem CID90672019
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate
SMILESCC1(COC(=O)/C=C/c2ccccc2)CC=CC1=O
InChIInChI=1S/C16H16O3/c1-16(11-5-8-14(16)17)12-19-15(18)10-9-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/b10-9+
InChIKeyPSSFZHLYIBHXOH-MDZDMXLPSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate (CID 90672019) is (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate is CC1(COC(=O)/C=C/c2ccccc2)CC=CC1=O.
What is the InChIKey of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate?
The InChIKey is PSSFZHLYIBHXOH-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H16O3/c1-16(11-5-8-14(16)17)12-19-15(18)10-9-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3/b10-9+.
What are the key properties of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate?
(1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxocyclopent-3-en-1-yl)methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 90672019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).