(E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid

C11H18N2O3 — CID 163932600

IUPAC(E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid
SMILES[H]/N=C/C(=C/CCCC(=O)O)CC(=O)NCC
InChIInChI=1S/C11H18N2O3/c1-2-13-10(14)7-9(8-12)5-3-4-6-11(15)16/h5,8,12H,2-4,6-7H2,1H3,(H,13,14)(H,15,16)/b9-5+,12-8+
InChIKeyRJYPZWSIAZOPBN-PIHCAMFYSA-N
MW226.28 g/mol
LogP1.34
Rot. Bonds8

About (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid

(E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid (PubChem CID 163932600) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid.

Molecular Properties

Compound Name(E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid
PubChem CID163932600
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid
SMILES[H]/N=C/C(=C/CCCC(=O)O)CC(=O)NCC
InChIInChI=1S/C11H18N2O3/c1-2-13-10(14)7-9(8-12)5-3-4-6-11(15)16/h5,8,12H,2-4,6-7H2,1H3,(H,13,14)(H,15,16)/b9-5+,12-8+
InChIKeyRJYPZWSIAZOPBN-PIHCAMFYSA-N
XLogP1.34
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

20-(ethylamino)-20-oxoicosanoic acid
CID 59533791
(E)-6-ethoxy-N-ethylhept-5-enamide
CID 142914571
N-ethyl-5-oxopentanamide
CID 54062498
(2E,4E)-4-[3-(ethylamino)-3-oxopropyl]deca-2,4-dienoic acid
CID 174985623
N,N'-diethylnonanediamide
CID 89048639
N,N'-diethylpropanediamide
CID 4600245
6,6-difluorohex-5-enoic acid
CID 11298056
12-iminododecanoic acid
CID 142632270
3-[[2-[[2-[[2-[[2-[[2-[[2-[[3-(ethylamino)-3-oxopropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 175713469
5-[[1,5-bis(ethylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145326538
non-4-ene-1,5,9-tricarboxylic acid
CID 71396049
6,6-difluorohex-5-enoic acid chloride
CID 86749714

Frequently Asked Questions

What is the IUPAC name of (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid?
The IUPAC name of (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid (CID 163932600) is (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid.
What is the SMILES notation for (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid?
The canonical SMILES for (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid is [H]/N=C/C(=C/CCCC(=O)O)CC(=O)NCC.
What is the InChIKey of (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid?
The InChIKey is RJYPZWSIAZOPBN-PIHCAMFYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-13-10(14)7-9(8-12)5-3-4-6-11(15)16/h5,8,12H,2-4,6-7H2,1H3,(H,13,14)(H,15,16)/b9-5+,12-8+.
What are the key properties of (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid?
(E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(ethylamino)-6-methanimidoyl-8-oxooct-5-enoic acid is sourced from PubChem (CID 163932600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).