2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide

C13H25NO2 — CID 154619235

IUPAC2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide
SMILESCC(C)/C=C/CNC(=O)COCCC(C)C
InChIInChI=1S/C13H25NO2/c1-11(2)6-5-8-14-13(15)10-16-9-7-12(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,14,15)/b6-5+
InChIKeyKETJMDOMULTEOY-AATRIKPKSA-N
MW227.35 g/mol
LogP2.38
Rot. Bonds8

About 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide

2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide (PubChem CID 154619235) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide.

Molecular Properties

Compound Name2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide
PubChem CID154619235
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide
SMILESCC(C)/C=C/CNC(=O)COCCC(C)C
InChIInChI=1S/C13H25NO2/c1-11(2)6-5-8-14-13(15)10-16-9-7-12(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,14,15)/b6-5+
InChIKeyKETJMDOMULTEOY-AATRIKPKSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide?
The IUPAC name of 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide (CID 154619235) is 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide.
What is the SMILES notation for 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide?
The canonical SMILES for 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide is CC(C)/C=C/CNC(=O)COCCC(C)C.
What is the InChIKey of 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide?
The InChIKey is KETJMDOMULTEOY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H25NO2/c1-11(2)6-5-8-14-13(15)10-16-9-7-12(3)4/h5-6,11-12H,7-10H2,1-4H3,(H,14,15)/b6-5+.
What are the key properties of 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide?
2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide has a molecular weight of 227.35 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-N-[(E)-4-methylpent-2-enyl]acetamide is sourced from PubChem (CID 154619235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).