N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide

C9H17NO3 — CID 89125229

IUPACN-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide
SMILESC/C=C/[C@@H](OC)[C@H](CO)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-4-5-9(13-3)8(6-11)10-7(2)12/h4-5,8-9,11H,6H2,1-3H3,(H,10,12)/b5-4+/t8-,9+/m0/s1
InChIKeyWZDWDSRETFSCGZ-HYNBTVFTSA-N
MW187.24 g/mol
LogP0.07
Rot. Bonds5

About N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide

N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide (PubChem CID 89125229) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide
PubChem CID89125229
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide
SMILESC/C=C/[C@@H](OC)[C@H](CO)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-4-5-9(13-3)8(6-11)10-7(2)12/h4-5,8-9,11H,6H2,1-3H3,(H,10,12)/b5-4+/t8-,9+/m0/s1
InChIKeyWZDWDSRETFSCGZ-HYNBTVFTSA-N
XLogP0.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide (CID 89125229) is N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide is C/C=C/[C@@H](OC)[C@H](CO)NC(C)=O.
What is the InChIKey of N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide?
The InChIKey is WZDWDSRETFSCGZ-HYNBTVFTSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-5-9(13-3)8(6-11)10-7(2)12/h4-5,8-9,11H,6H2,1-3H3,(H,10,12)/b5-4+/t8-,9+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide?
N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide has a molecular weight of 187.24 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1-hydroxy-3-methoxyhex-4-en-2-yl]acetamide is sourced from PubChem (CID 89125229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).