5-(2-methoxyethoxy)pent-1-yn-3-one

C8H12O3 — CID 102927343

IUPAC5-(2-methoxyethoxy)pent-1-yn-3-one
SMILESC#CC(=O)CCOCCOC
InChIInChI=1S/C8H12O3/c1-3-8(9)4-5-11-7-6-10-2/h1H,4-7H2,2H3
InChIKeyNTHIHABQJGJFBL-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.24
Rot. Bonds6

About 5-(2-methoxyethoxy)pent-1-yn-3-one

5-(2-methoxyethoxy)pent-1-yn-3-one (PubChem CID 102927343) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 5-(2-methoxyethoxy)pent-1-yn-3-one.

Molecular Properties

Compound Name5-(2-methoxyethoxy)pent-1-yn-3-one
PubChem CID102927343
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name5-(2-methoxyethoxy)pent-1-yn-3-one
SMILESC#CC(=O)CCOCCOC
InChIInChI=1S/C8H12O3/c1-3-8(9)4-5-11-7-6-10-2/h1H,4-7H2,2H3
InChIKeyNTHIHABQJGJFBL-UHFFFAOYSA-N
XLogP0.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-one
CID 71329199
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 153276611
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane carbonate
CID 23366578
3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide
CID 58019725
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
CID 129207576
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethoxy)pent-1-yn-3-one?
The IUPAC name of 5-(2-methoxyethoxy)pent-1-yn-3-one (CID 102927343) is 5-(2-methoxyethoxy)pent-1-yn-3-one.
What is the SMILES notation for 5-(2-methoxyethoxy)pent-1-yn-3-one?
The canonical SMILES for 5-(2-methoxyethoxy)pent-1-yn-3-one is C#CC(=O)CCOCCOC.
What is the InChIKey of 5-(2-methoxyethoxy)pent-1-yn-3-one?
The InChIKey is NTHIHABQJGJFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-8(9)4-5-11-7-6-10-2/h1H,4-7H2,2H3.
What are the key properties of 5-(2-methoxyethoxy)pent-1-yn-3-one?
5-(2-methoxyethoxy)pent-1-yn-3-one has a molecular weight of 156.18 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxy)pent-1-yn-3-one is sourced from PubChem (CID 102927343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).