N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide

C15H20N2O2 — CID 143418701

IUPACN-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide
SMILES[H]/N=C(\C=C/C=C)C(NC(=O)C(=O)CC)/C(C=C)=C/C
InChIInChI=1S/C15H20N2O2/c1-5-9-10-12(16)14(11(6-2)7-3)17-15(19)13(18)8-4/h5-7,9-10,14,16H,1-2,8H2,3-4H3,(H,17,19)/b10-9-,11-7+,16-12+
InChIKeyPJRHEPUKCOXZHE-HJCUJUBBSA-N
MW260.34 g/mol
LogP2.34
Rot. Bonds8

About N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide

N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide (PubChem CID 143418701) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide
PubChem CID143418701
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC NameN-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide
SMILES[H]/N=C(\C=C/C=C)C(NC(=O)C(=O)CC)/C(C=C)=C/C
InChIInChI=1S/C15H20N2O2/c1-5-9-10-12(16)14(11(6-2)7-3)17-15(19)13(18)8-4/h5-7,9-10,14,16H,1-2,8H2,3-4H3,(H,17,19)/b10-9-,11-7+,16-12+
InChIKeyPJRHEPUKCOXZHE-HJCUJUBBSA-N
XLogP2.34
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxoocta-5,7-dienoate
CID 57042695
(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
CID 142066465
N-[(3Z,4Z)-3-ethylidenehepta-4,6-dienyl]acetamide
CID 122535321
ethyl [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbonate
CID 142095752
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2-iminoacetamide
CID 177149114
(5E,6Z)-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 142223223
ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
CID 143265968
(5Z)-4-methylidene-6-propan-2-ylocta-5,7-dien-3-one
CID 142046409
(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
CID 143110029
3,3-bis(prop-2-enoylamino)propyl-trimethylazanium
CID 87735347
undeca-8,10-diene-3,5-dione
CID 175508843
N-(2,4-dioxohexan-3-yl)prop-2-enamide
CID 139752538

Frequently Asked Questions

What is the IUPAC name of N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide?
The IUPAC name of N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide (CID 143418701) is N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide.
What is the SMILES notation for N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide?
The canonical SMILES for N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide is [H]/N=C(\C=C/C=C)C(NC(=O)C(=O)CC)/C(C=C)=C/C.
What is the InChIKey of N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide?
The InChIKey is PJRHEPUKCOXZHE-HJCUJUBBSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-5-9-10-12(16)14(11(6-2)7-3)17-15(19)13(18)8-4/h5-7,9-10,14,16H,1-2,8H2,3-4H3,(H,17,19)/b10-9-,11-7+,16-12+.
What are the key properties of N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide?
N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide has a molecular weight of 260.34 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,6Z)-3-ethylidene-5-iminonona-1,6,8-trien-4-yl]-2-oxobutanamide is sourced from PubChem (CID 143418701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).