ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate

C19H29NO3 — CID 4009869

IUPACethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCOC(=O)C(=CC=C(C1=CCCCC1)N(CC)CC)C(C)=O
InChIInChI=1S/C19H29NO3/c1-5-20(6-2)18(16-11-9-8-10-12-16)14-13-17(15(4)21)19(22)23-7-3/h11,13-14H,5-10,12H2,1-4H3
InChIKeyUBHQMZRWDBEUCZ-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.79
Rot. Bonds8

About ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate

ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 4009869) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate
PubChem CID4009869
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nameethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCOC(=O)C(=CC=C(C1=CCCCC1)N(CC)CC)C(C)=O
InChIInChI=1S/C19H29NO3/c1-5-20(6-2)18(16-11-9-8-10-12-16)14-13-17(15(4)21)19(22)23-7-3/h11,13-14H,5-10,12H2,1-4H3
InChIKeyUBHQMZRWDBEUCZ-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate (CID 4009869) is ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate is CCOC(=O)C(=CC=C(C1=CCCCC1)N(CC)CC)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is UBHQMZRWDBEUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-20(6-2)18(16-11-9-8-10-12-16)14-13-17(15(4)21)19(22)23-7-3/h11,13-14H,5-10,12H2,1-4H3.
What are the key properties of ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate?
ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 319.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-(cyclohexen-1-yl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 4009869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).