(Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride

C6H9ClO3 — CID 143750483

IUPAC(Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride
SMILESCCOC(O)/C=C\C(=O)Cl
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4,6,9H,2H2,1H3/b4-3-
InChIKeyZQOLEOINSKAMDZ-ARJAWSKDSA-N
MW164.59 g/mol
LogP0.66
Rot. Bonds4

About (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride

(Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride (PubChem CID 143750483) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride
PubChem CID143750483
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name(Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride
SMILESCCOC(O)/C=C\C(=O)Cl
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4,6,9H,2H2,1H3/b4-3-
InChIKeyZQOLEOINSKAMDZ-ARJAWSKDSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride?
The IUPAC name of (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride (CID 143750483) is (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride.
What is the SMILES notation for (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride?
The canonical SMILES for (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride is CCOC(O)/C=C\C(=O)Cl.
What is the InChIKey of (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride?
The InChIKey is ZQOLEOINSKAMDZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4,6,9H,2H2,1H3/b4-3-.
What are the key properties of (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride?
(Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride has a molecular weight of 164.59 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-hydroxybut-2-enoyl chloride is sourced from PubChem (CID 143750483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).