[(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate

C13H23NO4 — CID 123939513

IUPAC[(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate
SMILESCCCC=C[C@@H](OC(C)=O)[C@H](CO)NC(=O)CC
InChIInChI=1S/C13H23NO4/c1-4-6-7-8-12(18-10(3)16)11(9-15)14-13(17)5-2/h7-8,11-12,15H,4-6,9H2,1-3H3,(H,14,17)/t11-,12+/m0/s1
InChIKeyMJNGNDYQBGOTEA-NWDGAFQWSA-N
MW257.33 g/mol
LogP1.16
Rot. Bonds8

About [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate

[(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate (PubChem CID 123939513) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate
PubChem CID123939513
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name[(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate
SMILESCCCC=C[C@@H](OC(C)=O)[C@H](CO)NC(=O)CC
InChIInChI=1S/C13H23NO4/c1-4-6-7-8-12(18-10(3)16)11(9-15)14-13(17)5-2/h7-8,11-12,15H,4-6,9H2,1-3H3,(H,14,17)/t11-,12+/m0/s1
InChIKeyMJNGNDYQBGOTEA-NWDGAFQWSA-N
XLogP1.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 53382601
Triacetylsphingosine
CID 9888664
1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine
CID 71768161
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639363
methyl 2-[(2S,3R,6R)-3-acetamido-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382616
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
CID 13395628
Ethyl (e)-2-formylamino-3-hydroxy-4-hexenoate
CID 21667296
methyl (2S)-2-[[(Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoyl]amino]propanoate
CID 16758359
2-[(2S,3R,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639359
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639360
2-[(2S,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639361
2-[(2R,3S,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639362

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate?
The IUPAC name of [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate (CID 123939513) is [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate?
The canonical SMILES for [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate is CCCC=C[C@@H](OC(C)=O)[C@H](CO)NC(=O)CC.
What is the InChIKey of [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate?
The InChIKey is MJNGNDYQBGOTEA-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-6-7-8-12(18-10(3)16)11(9-15)14-13(17)5-2/h7-8,11-12,15H,4-6,9H2,1-3H3,(H,14,17)/t11-,12+/m0/s1.
What are the key properties of [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate?
[(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate has a molecular weight of 257.33 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-hydroxy-2-(propanoylamino)oct-4-en-3-yl] acetate is sourced from PubChem (CID 123939513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).