ethyl 3-but-3-enoxypropanoate

C9H16O3 — CID 43174166

IUPACethyl 3-but-3-enoxypropanoate
SMILESC=CCCOCCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-7-11-8-6-9(10)12-4-2/h3H,1,4-8H2,2H3
InChIKeyJMYLXFQJFLYGGE-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About ethyl 3-but-3-enoxypropanoate

ethyl 3-but-3-enoxypropanoate (PubChem CID 43174166) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 3-but-3-enoxypropanoate.

Molecular Properties

Compound Nameethyl 3-but-3-enoxypropanoate
PubChem CID43174166
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 3-but-3-enoxypropanoate
SMILESC=CCCOCCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-3-5-7-11-8-6-9(10)12-4-2/h3H,1,4-8H2,2H3
InChIKeyJMYLXFQJFLYGGE-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-pent-4-enoxypropanoate
CID 79113239
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 6-(2-but-3-enoxyethylamino)hexanoate
CID 106401753
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
ethyl hept-6-enoate
CID 560341
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
ethyl 3-(2-but-3-enoxyethylamino)butanoate
CID 106401724
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
but-1-ene;3-ethoxyprop-1-ene;ethyl pent-4-enoate;ethyl prop-2-enyl carbonate
CID 158098251
ethyl 2-ethoxyacetate;ethyl 3-ethoxypropanoate
CID 158132975
4-but-3-enoxy-2-methylidenebutanoic acid
CID 89346702

Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-3-enoxypropanoate?
The IUPAC name of ethyl 3-but-3-enoxypropanoate (CID 43174166) is ethyl 3-but-3-enoxypropanoate.
What is the SMILES notation for ethyl 3-but-3-enoxypropanoate?
The canonical SMILES for ethyl 3-but-3-enoxypropanoate is C=CCCOCCC(=O)OCC.
What is the InChIKey of ethyl 3-but-3-enoxypropanoate?
The InChIKey is JMYLXFQJFLYGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-7-11-8-6-9(10)12-4-2/h3H,1,4-8H2,2H3.
What are the key properties of ethyl 3-but-3-enoxypropanoate?
ethyl 3-but-3-enoxypropanoate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-3-enoxypropanoate is sourced from PubChem (CID 43174166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).