2-ethoxyethyl pent-4-ynoate

C9H14O3 — CID 82363239

IUPAC2-ethoxyethyl pent-4-ynoate
SMILESC#CCCC(=O)OCCOCC
InChIInChI=1S/C9H14O3/c1-3-5-6-9(10)12-8-7-11-4-2/h1H,4-8H2,2H3
InChIKeyDFFKLSRKVNYAEL-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.98
Rot. Bonds6

About 2-ethoxyethyl pent-4-ynoate

2-ethoxyethyl pent-4-ynoate (PubChem CID 82363239) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-ethoxyethyl pent-4-ynoate.

Molecular Properties

Compound Name2-ethoxyethyl pent-4-ynoate
PubChem CID82363239
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-ethoxyethyl pent-4-ynoate
SMILESC#CCCC(=O)OCCOCC
InChIInChI=1S/C9H14O3/c1-3-5-6-9(10)12-8-7-11-4-2/h1H,4-8H2,2H3
InChIKeyDFFKLSRKVNYAEL-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(2-propoxyethoxy)ethyl pent-4-ynoate
CID 134215375
2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
2-ethoxyethyl 4-oxopentanoate
CID 22556205
1-ethoxyoct-7-yn-4-one
CID 105100778
6-(2-ethoxyethoxy)-6-oxohexanoic acid
CID 22169586
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-ethoxyethyl 3-(methylaminooxy)propanoate
CID 166833055
4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
CID 88853370
2-[2-(2-ethoxyethoxy)ethoxy]ethyl hexadecanoate
CID 150033358
4-O-(2-ethoxyethyl) 1-O-octyl butanedioate
CID 91701867
bis(3-ethoxypropyl) butanedioate
CID 101278689
2-ethoxyethyl 2-fluoroacetate
CID 88537895

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl pent-4-ynoate?
The IUPAC name of 2-ethoxyethyl pent-4-ynoate (CID 82363239) is 2-ethoxyethyl pent-4-ynoate.
What is the SMILES notation for 2-ethoxyethyl pent-4-ynoate?
The canonical SMILES for 2-ethoxyethyl pent-4-ynoate is C#CCCC(=O)OCCOCC.
What is the InChIKey of 2-ethoxyethyl pent-4-ynoate?
The InChIKey is DFFKLSRKVNYAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-6-9(10)12-8-7-11-4-2/h1H,4-8H2,2H3.
What are the key properties of 2-ethoxyethyl pent-4-ynoate?
2-ethoxyethyl pent-4-ynoate has a molecular weight of 170.21 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl pent-4-ynoate is sourced from PubChem (CID 82363239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).