5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one

C16H19NO2 — CID 123947533

IUPAC5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one
SMILES[H]/N=C(\C)C(=O)C1=CC=C(CC)C(=CC)CC=CC1=O
InChIInChI=1S/C16H19NO2/c1-4-12-7-6-8-15(18)14(16(19)11(3)17)10-9-13(12)5-2/h4,6,8-10,17H,5,7H2,1-3H3/b8-6?,12-4?,13-9?,14-10?,17-11+
InChIKeyQHDBQLJNGDYIMW-HKFFNUMGSA-N
MW257.33 g/mol
LogP3.33
Rot. Bonds3

About 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one

5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one (PubChem CID 123947533) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one.

Molecular Properties

Compound Name5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one
PubChem CID123947533
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one
SMILES[H]/N=C(\C)C(=O)C1=CC=C(CC)C(=CC)CC=CC1=O
InChIInChI=1S/C16H19NO2/c1-4-12-7-6-8-15(18)14(16(19)11(3)17)10-9-13(12)5-2/h4,6,8-10,17H,5,7H2,1-3H3/b8-6?,12-4?,13-9?,14-10?,17-11+
InChIKeyQHDBQLJNGDYIMW-HKFFNUMGSA-N
XLogP3.33
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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4-imino-2-[(2E)-2-prop-2-enylhexa-2,4-dienyl]cyclopent-2-en-1-one
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3-Ethylidene-5-iminohexane-2,4-dione
CID 123872207
4-(2,6-Diiminoheptan-4-ylidene)cyclohex-2-en-1-one
CID 123982835
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CID 138657118
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CID 139563439
2-Acetyl-6-iminocyclohexa-2,4-dien-1-one
CID 141182044
(6Z,8Z)-8-ethanimidoyl-3-methyldeca-6,8-dien-5-one;prop-1-ene
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(Z)-2-imino-6-methylidenedec-7-en-5-one
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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one?
The IUPAC name of 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one (CID 123947533) is 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one.
What is the SMILES notation for 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one?
The canonical SMILES for 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one is [H]/N=C(\C)C(=O)C1=CC=C(CC)C(=CC)CC=CC1=O.
What is the InChIKey of 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one?
The InChIKey is QHDBQLJNGDYIMW-HKFFNUMGSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-12-7-6-8-15(18)14(16(19)11(3)17)10-9-13(12)5-2/h4,6,8-10,17H,5,7H2,1-3H3/b8-6?,12-4?,13-9?,14-10?,17-11+.
What are the key properties of 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one?
5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one has a molecular weight of 257.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one is sourced from PubChem (CID 123947533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).