(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid

C13H23NO4 — CID 143779593

IUPAC(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
SMILESCCCC/C(=N\C(=O)OCC)C(CC)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-4-7-8-11(14-13(17)18-6-3)10(5-2)9-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)/b14-11+
InChIKeyYPJDAQDZDJQPSM-SDNWHVSQSA-N
MW257.33 g/mol
LogP3.28
Rot. Bonds8

About (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid

(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid (PubChem CID 143779593) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid.

Molecular Properties

Compound Name(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
PubChem CID143779593
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
SMILESCCCC/C(=N\C(=O)OCC)C(CC)CC(=O)O
InChIInChI=1S/C13H23NO4/c1-4-7-8-11(14-13(17)18-6-3)10(5-2)9-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)/b14-11+
InChIKeyYPJDAQDZDJQPSM-SDNWHVSQSA-N
XLogP3.28
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-butyl-C-methylcarbonimidoyl)heptanoic acid
CID 23175581
Methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
CID 123928800
2-[(1S,3E)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexyl]acetic acid
CID 141931327
ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
CID 143779592
4-[(2-Methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 144740521
(1S)-3-[(2-methylpropan-2-yl)oxycarbonylimino]cyclohexane-1-carboxylic acid
CID 158905559
5-Ethoxycarbonyliminoheptanoic acid
CID 173341275
7-Butoxy-4-imino-2-methyl-7-oxoheptanoic acid
CID 174573009
5-Methyl-2-propyl-6-propyliminoheptanoic acid
CID 175448993
6-Ethylimino-4-methylnonanoic acid
CID 175487082
3-Formylimino-4-methyldecanoic acid
CID 143357072
7-[(2-Methylpropan-2-yl)oxycarbonylimino]octanoic acid
CID 161596889

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
The IUPAC name of (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid (CID 143779593) is (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid.
What is the SMILES notation for (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
The canonical SMILES for (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid is CCCC/C(=N\C(=O)OCC)C(CC)CC(=O)O.
What is the InChIKey of (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
The InChIKey is YPJDAQDZDJQPSM-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-7-8-11(14-13(17)18-6-3)10(5-2)9-12(15)16/h10H,4-9H2,1-3H3,(H,15,16)/b14-11+.
What are the key properties of (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid is sourced from PubChem (CID 143779593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).