2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide

C19H31NO4 — CID 134575386

IUPAC2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
SMILESCC(C)C(=O)CCCOCCNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C19H31NO4/c1-16(2)18(21)11-8-13-23-14-12-20-19(22)15-24-17-9-6-4-3-5-7-10-17/h16-17H,3-6,8-9,11-15H2,1-2H3,(H,20,22)
InChIKeyOABFBWKCFNCKAQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.48
Rot. Bonds11

About 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide

2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide (PubChem CID 134575386) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
PubChem CID134575386
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
SMILESCC(C)C(=O)CCCOCCNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C19H31NO4/c1-16(2)18(21)11-8-13-23-14-12-20-19(22)15-24-17-9-6-4-3-5-7-10-17/h16-17H,3-6,8-9,11-15H2,1-2H3,(H,20,22)
InChIKeyOABFBWKCFNCKAQ-UHFFFAOYSA-N
XLogP2.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
CID 157370174
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
CID 175802436
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 164777208
N-[2-(3-amino-2-methylpropoxy)ethyl]-2-cyclooct-2-yn-1-yloxyacetamide
CID 174360325
2-[[2-[[2-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 171654167
2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 159935946
3-amino-N-(2-cyclooct-2-yn-1-yloxyethyl)propanamide
CID 156533282
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid
CID 130277556
(4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 166997804
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
tert-butyl-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxyphosphinic acid
CID 171745090

Frequently Asked Questions

What is the IUPAC name of 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide?
The IUPAC name of 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide (CID 134575386) is 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide.
What is the SMILES notation for 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide?
The canonical SMILES for 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide is CC(C)C(=O)CCCOCCNC(=O)COC1C#CCCCCC1.
What is the InChIKey of 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide?
The InChIKey is OABFBWKCFNCKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-16(2)18(21)11-8-13-23-14-12-20-19(22)15-24-17-9-6-4-3-5-7-10-17/h16-17H,3-6,8-9,11-15H2,1-2H3,(H,20,22).
What are the key properties of 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide?
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide has a molecular weight of 337.46 g/mol, XLogP of 2.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide is sourced from PubChem (CID 134575386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).