methyl (E)-5-acetamido-6-hydroxyhex-3-enoate

C9H15NO4 — CID 59539458

IUPACmethyl (E)-5-acetamido-6-hydroxyhex-3-enoate
SMILESCOC(=O)C/C=C/C(CO)NC(C)=O
InChIInChI=1S/C9H15NO4/c1-7(12)10-8(6-11)4-3-5-9(13)14-2/h3-4,8,11H,5-6H2,1-2H3,(H,10,12)/b4-3+
InChIKeyRVRSFHKLRWTIKJ-ONEGZZNKSA-N
MW201.22 g/mol
LogP-0.40
Rot. Bonds5

About methyl (E)-5-acetamido-6-hydroxyhex-3-enoate

methyl (E)-5-acetamido-6-hydroxyhex-3-enoate (PubChem CID 59539458) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (E)-5-acetamido-6-hydroxyhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-acetamido-6-hydroxyhex-3-enoate
PubChem CID59539458
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (E)-5-acetamido-6-hydroxyhex-3-enoate
SMILESCOC(=O)C/C=C/C(CO)NC(C)=O
InChIInChI=1S/C9H15NO4/c1-7(12)10-8(6-11)4-3-5-9(13)14-2/h3-4,8,11H,5-6H2,1-2H3,(H,10,12)/b4-3+
InChIKeyRVRSFHKLRWTIKJ-ONEGZZNKSA-N
XLogP-0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.40
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

methyl (2S)-2-[[(Z,5R)-6-hydroxy-5-methylhex-3-enoyl]amino]propanoate
CID 16758352
(E)-2-acetamido-5-aminopent-3-enoic acid
CID 14163133
(Z)-2-acetamidopent-3-enoic acid
CID 14235662
(E)-2-acetamido-5-hydroxypent-3-enoic acid
CID 19708162
ethyl (E)-2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate
CID 19764892
(E)-2-acetamido-4-(2-aminoethoxy)but-3-enoic acid
CID 20305100
(E)-4-(2-acetamidoethoxy)-2-aminobut-3-enoic acid
CID 22121716
2-Acetamido-5-hydroxypent-3-enoic acid
CID 53652641
2-Acetamido-4-(2-aminoethoxy)but-3-enoic acid
CID 53738638
2-Acetamido-5-aminopent-3-enoic acid
CID 53875279
Ethyl 2-(2,2-dimethylpropanoylamino)-6-hydroxyhex-3-enoate
CID 54065621
5-Acetamido-2-(ethynylamino)pent-3-enoic acid
CID 54095481

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-acetamido-6-hydroxyhex-3-enoate?
The IUPAC name of methyl (E)-5-acetamido-6-hydroxyhex-3-enoate (CID 59539458) is methyl (E)-5-acetamido-6-hydroxyhex-3-enoate.
What is the SMILES notation for methyl (E)-5-acetamido-6-hydroxyhex-3-enoate?
The canonical SMILES for methyl (E)-5-acetamido-6-hydroxyhex-3-enoate is COC(=O)C/C=C/C(CO)NC(C)=O.
What is the InChIKey of methyl (E)-5-acetamido-6-hydroxyhex-3-enoate?
The InChIKey is RVRSFHKLRWTIKJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7(12)10-8(6-11)4-3-5-9(13)14-2/h3-4,8,11H,5-6H2,1-2H3,(H,10,12)/b4-3+.
What are the key properties of methyl (E)-5-acetamido-6-hydroxyhex-3-enoate?
methyl (E)-5-acetamido-6-hydroxyhex-3-enoate has a molecular weight of 201.22 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-acetamido-6-hydroxyhex-3-enoate is sourced from PubChem (CID 59539458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).