methyl 2-acetamidohept-4-enoate

C10H17NO3 — CID 76591570

IUPACmethyl 2-acetamidohept-4-enoate
SMILESCCC=CCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-4-5-6-7-9(10(13)14-3)11-8(2)12/h5-6,9H,4,7H2,1-3H3,(H,11,12)
InChIKeySVDXZQVBFHOQFI-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds5

About methyl 2-acetamidohept-4-enoate

methyl 2-acetamidohept-4-enoate (PubChem CID 76591570) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 2-acetamidohept-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetamidohept-4-enoate
PubChem CID76591570
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 2-acetamidohept-4-enoate
SMILESCCC=CCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C10H17NO3/c1-4-5-6-7-9(10(13)14-3)11-8(2)12/h5-6,9H,4,7H2,1-3H3,(H,11,12)
InChIKeySVDXZQVBFHOQFI-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
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 2-acetamidohept-4-enoate?
The IUPAC name of methyl 2-acetamidohept-4-enoate (CID 76591570) is methyl 2-acetamidohept-4-enoate.
What is the SMILES notation for methyl 2-acetamidohept-4-enoate?
The canonical SMILES for methyl 2-acetamidohept-4-enoate is CCC=CCC(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamidohept-4-enoate?
The InChIKey is SVDXZQVBFHOQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-5-6-7-9(10(13)14-3)11-8(2)12/h5-6,9H,4,7H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-acetamidohept-4-enoate?
methyl 2-acetamidohept-4-enoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamidohept-4-enoate is sourced from PubChem (CID 76591570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).