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

C15H29NO4 — CID 143779592

IUPACethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
SMILESCC.CCCC/C(=N\C(=O)OCC)C(CC)CC(=O)O
InChIInChI=1S/C13H23NO4.C2H6/c1-4-7-8-11(14-13(17)18-6-3)10(5-2)9-12(15)16;1-2/h10H,4-9H2,1-3H3,(H,15,16);1-2H3/b14-11+;
InChIKeyOFUFSKYHAOROFC-JHGYPSGKSA-N
MW287.40 g/mol
LogP4.30
Rot. Bonds8

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

ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid (PubChem CID 143779592) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid.

Molecular Properties

Compound Nameethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
PubChem CID143779592
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nameethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
SMILESCC.CCCC/C(=N\C(=O)OCC)C(CC)CC(=O)O
InChIInChI=1S/C13H23NO4.C2H6/c1-4-7-8-11(14-13(17)18-6-3)10(5-2)9-12(15)16;1-2/h10H,4-9H2,1-3H3,(H,15,16);1-2H3/b14-11+;
InChIKeyOFUFSKYHAOROFC-JHGYPSGKSA-N
XLogP4.30
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.30
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
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
(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid
CID 143779593
7-[(2-Methylpropan-2-yl)oxycarbonylimino]octanoic acid
CID 161596889

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
The IUPAC name of ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid (CID 143779592) is ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid.
What is the SMILES notation for ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
The canonical SMILES for ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid is CC.CCCC/C(=N\C(=O)OCC)C(CC)CC(=O)O.
What is the InChIKey of ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
The InChIKey is OFUFSKYHAOROFC-JHGYPSGKSA-N. The full InChI is InChI=1S/C13H23NO4.C2H6/c1-4-7-8-11(14-13(17)18-6-3)10(5-2)9-12(15)16;1-2/h10H,4-9H2,1-3H3,(H,15,16);1-2H3/b14-11+;.
What are the key properties of ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid?
ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid has a molecular weight of 287.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-4-ethoxycarbonylimino-3-ethyloctanoic acid is sourced from PubChem (CID 143779592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).