2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one

C20H27NO2 — CID 142897724

IUPAC2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one
SMILESCC/N=C/C=C(\CC)C1=CCC(=O)C(C(=O)CC2CCCC2)=C1
InChIInChI=1S/C20H27NO2/c1-3-16(11-12-21-4-2)17-9-10-19(22)18(14-17)20(23)13-15-7-5-6-8-15/h9,11-12,14-15H,3-8,10,13H2,1-2H3/b16-11+,21-12+
InChIKeyZFNBVPJJWFJKQC-HQGSEVQBSA-N
MW313.44 g/mol
LogP4.39
Rot. Bonds7

About 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one

2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one (PubChem CID 142897724) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one
PubChem CID142897724
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one
SMILESCC/N=C/C=C(\CC)C1=CCC(=O)C(C(=O)CC2CCCC2)=C1
InChIInChI=1S/C20H27NO2/c1-3-16(11-12-21-4-2)17-9-10-19(22)18(14-17)20(23)13-15-7-5-6-8-15/h9,11-12,14-15H,3-8,10,13H2,1-2H3/b16-11+,21-12+
InChIKeyZFNBVPJJWFJKQC-HQGSEVQBSA-N
XLogP4.39
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one (CID 142897724) is 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one is CC/N=C/C=C(\CC)C1=CCC(=O)C(C(=O)CC2CCCC2)=C1.
What is the InChIKey of 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is ZFNBVPJJWFJKQC-HQGSEVQBSA-N. The full InChI is InChI=1S/C20H27NO2/c1-3-16(11-12-21-4-2)17-9-10-19(22)18(14-17)20(23)13-15-7-5-6-8-15/h9,11-12,14-15H,3-8,10,13H2,1-2H3/b16-11+,21-12+.
What are the key properties of 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one?
2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 313.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylacetyl)-4-[(E)-1-ethyliminopent-2-en-3-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 142897724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).