2-ethoxyethyl but-3-enoate

C8H14O3 — CID 21316987

IUPAC2-ethoxyethyl but-3-enoate
SMILESC=CCC(=O)OCCOCC
InChIInChI=1S/C8H14O3/c1-3-5-8(9)11-7-6-10-4-2/h3H,1,4-7H2,2H3
InChIKeyLVOOTISVVRLBSX-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.14
Rot. Bonds6

About 2-ethoxyethyl but-3-enoate

2-ethoxyethyl but-3-enoate (PubChem CID 21316987) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-ethoxyethyl but-3-enoate.

Molecular Properties

Compound Name2-ethoxyethyl but-3-enoate
PubChem CID21316987
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-ethoxyethyl but-3-enoate
SMILESC=CCC(=O)OCCOCC
InChIInChI=1S/C8H14O3/c1-3-5-8(9)11-7-6-10-4-2/h3H,1,4-7H2,2H3
InChIKeyLVOOTISVVRLBSX-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl but-3-enoate?
The IUPAC name of 2-ethoxyethyl but-3-enoate (CID 21316987) is 2-ethoxyethyl but-3-enoate.
What is the SMILES notation for 2-ethoxyethyl but-3-enoate?
The canonical SMILES for 2-ethoxyethyl but-3-enoate is C=CCC(=O)OCCOCC.
What is the InChIKey of 2-ethoxyethyl but-3-enoate?
The InChIKey is LVOOTISVVRLBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-5-8(9)11-7-6-10-4-2/h3H,1,4-7H2,2H3.
What are the key properties of 2-ethoxyethyl but-3-enoate?
2-ethoxyethyl but-3-enoate has a molecular weight of 158.20 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl but-3-enoate is sourced from PubChem (CID 21316987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).