methyl 4-acetamidohex-5-enoate

C9H15NO3 — CID 85393284

IUPACmethyl 4-acetamidohex-5-enoate
SMILESC=CC(CCC(=O)OC)NC(C)=O
InChIInChI=1S/C9H15NO3/c1-4-8(10-7(2)11)5-6-9(12)13-3/h4,8H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyUBPKTXSYCNSYLA-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds5

About methyl 4-acetamidohex-5-enoate

methyl 4-acetamidohex-5-enoate (PubChem CID 85393284) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 4-acetamidohex-5-enoate.

Molecular Properties

Compound Namemethyl 4-acetamidohex-5-enoate
PubChem CID85393284
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 4-acetamidohex-5-enoate
SMILESC=CC(CCC(=O)OC)NC(C)=O
InChIInChI=1S/C9H15NO3/c1-4-8(10-7(2)11)5-6-9(12)13-3/h4,8H,1,5-6H2,2-3H3,(H,10,11)
InChIKeyUBPKTXSYCNSYLA-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 methyl 4-acetamidohex-5-enoate?
The IUPAC name of methyl 4-acetamidohex-5-enoate (CID 85393284) is methyl 4-acetamidohex-5-enoate.
What is the SMILES notation for methyl 4-acetamidohex-5-enoate?
The canonical SMILES for methyl 4-acetamidohex-5-enoate is C=CC(CCC(=O)OC)NC(C)=O.
What is the InChIKey of methyl 4-acetamidohex-5-enoate?
The InChIKey is UBPKTXSYCNSYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(10-7(2)11)5-6-9(12)13-3/h4,8H,1,5-6H2,2-3H3,(H,10,11).
What are the key properties of methyl 4-acetamidohex-5-enoate?
methyl 4-acetamidohex-5-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamidohex-5-enoate is sourced from PubChem (CID 85393284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).