4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid

C12H21NO5 — CID 89222751

IUPAC4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid
SMILESC/C=C/[C@H](O)[C@H](COC(=O)CCC(=O)O)NCC
InChIInChI=1S/C12H21NO5/c1-3-5-10(14)9(13-4-2)8-18-12(17)7-6-11(15)16/h3,5,9-10,13-14H,4,6-8H2,1-2H3,(H,15,16)/b5-3+/t9-,10-/m0/s1
InChIKeyYFYQYENZRKCFMM-GMRPRLDHSA-N
MW259.30 g/mol
LogP0.31
Rot. Bonds9

About 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid

4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid (PubChem CID 89222751) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid
PubChem CID89222751
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid
SMILESC/C=C/[C@H](O)[C@H](COC(=O)CCC(=O)O)NCC
InChIInChI=1S/C12H21NO5/c1-3-5-10(14)9(13-4-2)8-18-12(17)7-6-11(15)16/h3,5,9-10,13-14H,4,6-8H2,1-2H3,(H,15,16)/b5-3+/t9-,10-/m0/s1
InChIKeyYFYQYENZRKCFMM-GMRPRLDHSA-N
XLogP0.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566
4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
CID 101278555
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
4-(2-hydroxy-3-oxopent-4-enoxy)-4-oxobutanoic acid
CID 174755756
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 102042699
4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 10211876
4-[(2R)-2,3-di(octadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 166038716
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
CID 174966699
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791

Frequently Asked Questions

What is the IUPAC name of 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid (CID 89222751) is 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid is C/C=C/[C@H](O)[C@H](COC(=O)CCC(=O)O)NCC.
What is the InChIKey of 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid?
The InChIKey is YFYQYENZRKCFMM-GMRPRLDHSA-N. The full InChI is InChI=1S/C12H21NO5/c1-3-5-10(14)9(13-4-2)8-18-12(17)7-6-11(15)16/h3,5,9-10,13-14H,4,6-8H2,1-2H3,(H,15,16)/b5-3+/t9-,10-/m0/s1.
What are the key properties of 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid?
4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid has a molecular weight of 259.30 g/mol, XLogP of 0.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2S,3S)-2-(ethylamino)-3-hydroxyhex-4-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 89222751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).