(Z)-3-chloro-4-methoxybut-3-en-2-one

C5H7ClO2 — CID 15587946

IUPAC(Z)-3-chloro-4-methoxybut-3-en-2-one
SMILESCO/C=C(\Cl)C(C)=O
InChIInChI=1S/C5H7ClO2/c1-4(7)5(6)3-8-2/h3H,1-2H3/b5-3-
InChIKeyREAJCILZMZSSTH-HYXAFXHYSA-N
MW134.56 g/mol
LogP1.30
Rot. Bonds2

About (Z)-3-chloro-4-methoxybut-3-en-2-one

(Z)-3-chloro-4-methoxybut-3-en-2-one (PubChem CID 15587946) has the molecular formula C5H7ClO2 and a molecular weight of 134.56 g/mol. Its IUPAC name is (Z)-3-chloro-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-chloro-4-methoxybut-3-en-2-one
PubChem CID15587946
Molecular FormulaC5H7ClO2
Molecular Weight134.56 g/mol
Exact Mass134.01
IUPAC Name(Z)-3-chloro-4-methoxybut-3-en-2-one
SMILESCO/C=C(\Cl)C(C)=O
InChIInChI=1S/C5H7ClO2/c1-4(7)5(6)3-8-2/h3H,1-2H3/b5-3-
InChIKeyREAJCILZMZSSTH-HYXAFXHYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.56
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-chloro-4-methoxybut-3-en-2-one?
The IUPAC name of (Z)-3-chloro-4-methoxybut-3-en-2-one (CID 15587946) is (Z)-3-chloro-4-methoxybut-3-en-2-one.
What is the SMILES notation for (Z)-3-chloro-4-methoxybut-3-en-2-one?
The canonical SMILES for (Z)-3-chloro-4-methoxybut-3-en-2-one is CO/C=C(\Cl)C(C)=O.
What is the InChIKey of (Z)-3-chloro-4-methoxybut-3-en-2-one?
The InChIKey is REAJCILZMZSSTH-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H7ClO2/c1-4(7)5(6)3-8-2/h3H,1-2H3/b5-3-.
What are the key properties of (Z)-3-chloro-4-methoxybut-3-en-2-one?
(Z)-3-chloro-4-methoxybut-3-en-2-one has a molecular weight of 134.56 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-4-methoxybut-3-en-2-one is sourced from PubChem (CID 15587946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).