ethyl 2-(1-hydroxyethyl)but-3-enoate

C8H14O3 — CID 10397078

IUPACethyl 2-(1-hydroxyethyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C(C)O
InChIInChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h4,6-7,9H,1,5H2,2-3H3
InChIKeyABLZHKCYUMBTSE-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds4

About ethyl 2-(1-hydroxyethyl)but-3-enoate

ethyl 2-(1-hydroxyethyl)but-3-enoate (PubChem CID 10397078) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 2-(1-hydroxyethyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxyethyl)but-3-enoate
PubChem CID10397078
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 2-(1-hydroxyethyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C(C)O
InChIInChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h4,6-7,9H,1,5H2,2-3H3
InChIKeyABLZHKCYUMBTSE-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxyethyl)but-3-enoate?
The IUPAC name of ethyl 2-(1-hydroxyethyl)but-3-enoate (CID 10397078) is ethyl 2-(1-hydroxyethyl)but-3-enoate.
What is the SMILES notation for ethyl 2-(1-hydroxyethyl)but-3-enoate?
The canonical SMILES for ethyl 2-(1-hydroxyethyl)but-3-enoate is C=CC(C(=O)OCC)C(C)O.
What is the InChIKey of ethyl 2-(1-hydroxyethyl)but-3-enoate?
The InChIKey is ABLZHKCYUMBTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of ethyl 2-(1-hydroxyethyl)but-3-enoate?
ethyl 2-(1-hydroxyethyl)but-3-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxyethyl)but-3-enoate is sourced from PubChem (CID 10397078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).