[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate

C10H17NO4 — CID 59889487

IUPAC[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate
SMILESC/C=C/[C@@H](OC(C)=O)[C@H](CO)NC(C)=O
InChIInChI=1S/C10H17NO4/c1-4-5-10(15-8(3)14)9(6-12)11-7(2)13/h4-5,9-10,12H,6H2,1-3H3,(H,11,13)/b5-4+/t9-,10+/m0/s1
InChIKeyOUMGVJBFUVHEQE-OCIBVNFRSA-N
MW215.25 g/mol
LogP-0.01
Rot. Bonds5

About [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate

[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate (PubChem CID 59889487) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate
PubChem CID59889487
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate
SMILESC/C=C/[C@@H](OC(C)=O)[C@H](CO)NC(C)=O
InChIInChI=1S/C10H17NO4/c1-4-5-10(15-8(3)14)9(6-12)11-7(2)13/h4-5,9-10,12H,6H2,1-3H3,(H,11,13)/b5-4+/t9-,10+/m0/s1
InChIKeyOUMGVJBFUVHEQE-OCIBVNFRSA-N
XLogP-0.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.01
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
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
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639364
2-[(2R,3R,6R)-2-(hydroxymethyl)-3-(1-oxopropylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid methyl ester
CID 54639365

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate?
The IUPAC name of [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate (CID 59889487) is [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate.
What is the SMILES notation for [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate?
The canonical SMILES for [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate is C/C=C/[C@@H](OC(C)=O)[C@H](CO)NC(C)=O.
What is the InChIKey of [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate?
The InChIKey is OUMGVJBFUVHEQE-OCIBVNFRSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-5-10(15-8(3)14)9(6-12)11-7(2)13/h4-5,9-10,12H,6H2,1-3H3,(H,11,13)/b5-4+/t9-,10+/m0/s1.
What are the key properties of [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate?
[(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate has a molecular weight of 215.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-acetamido-1-hydroxyhex-4-en-3-yl] acetate is sourced from PubChem (CID 59889487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).