N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide

C9H15NO2 — CID 89321981

IUPACN-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide
SMILESC=C(C)C(=C)OCCNC(C)=O
InChIInChI=1S/C9H15NO2/c1-7(2)8(3)12-6-5-10-9(4)11/h1,3,5-6H2,2,4H3,(H,10,11)
InChIKeyLVGUGAOQJCVRSS-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.23
Rot. Bonds5

About N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide

N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide (PubChem CID 89321981) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide
PubChem CID89321981
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC NameN-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide
SMILESC=C(C)C(=C)OCCNC(C)=O
InChIInChI=1S/C9H15NO2/c1-7(2)8(3)12-6-5-10-9(4)11/h1,3,5-6H2,2,4H3,(H,10,11)
InChIKeyLVGUGAOQJCVRSS-UHFFFAOYSA-N
XLogP1.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide?
The IUPAC name of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide (CID 89321981) is N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide?
The canonical SMILES for N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide is C=C(C)C(=C)OCCNC(C)=O.
What is the InChIKey of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide?
The InChIKey is LVGUGAOQJCVRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)8(3)12-6-5-10-9(4)11/h1,3,5-6H2,2,4H3,(H,10,11).
What are the key properties of N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide?
N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide has a molecular weight of 169.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]acetamide is sourced from PubChem (CID 89321981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).