2-[(Z)-4-chlorobut-2-enoxy]acetic acid

C6H9ClO3 — CID 141058974

IUPAC2-[(Z)-4-chlorobut-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C\CCl
InChIInChI=1S/C6H9ClO3/c7-3-1-2-4-10-5-6(8)9/h1-2H,3-5H2,(H,8,9)/b2-1-
InChIKeyMHQXWXCHPIIROS-UPHRSURJSA-N
MW164.59 g/mol
LogP0.88
Rot. Bonds5

About 2-[(Z)-4-chlorobut-2-enoxy]acetic acid

2-[(Z)-4-chlorobut-2-enoxy]acetic acid (PubChem CID 141058974) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 2-[(Z)-4-chlorobut-2-enoxy]acetic acid.

Molecular Properties

Compound Name2-[(Z)-4-chlorobut-2-enoxy]acetic acid
PubChem CID141058974
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name2-[(Z)-4-chlorobut-2-enoxy]acetic acid
SMILESO=C(O)COC/C=C\CCl
InChIInChI=1S/C6H9ClO3/c7-3-1-2-4-10-5-6(8)9/h1-2H,3-5H2,(H,8,9)/b2-1-
InChIKeyMHQXWXCHPIIROS-UPHRSURJSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate
CID 57473593
1-chloro-4-ethoxybut-2-ene
CID 567303
2-(carboxymethoxy)acetic acid;sulfane
CID 158807579
2-(carboxymethoxy)acetic acid;hydrochloride
CID 174705448
dichloromethane;2-ethoxyacetic acid
CID 87359195
3-[(Z)-4-(2-carboxyethoxy)but-2-enoxy]propanoic acid
CID 88588608
(Z)-1-chloro-4-(methoxymethoxy)but-2-ene
CID 15327011
2-(3-chloropropoxy)acetic acid
CID 19745372
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
CID 12648855
4-chlorobut-2-enoxymethylcyclopropane
CID 77051110
(Z)-1-butoxy-4-chlorobut-2-ene
CID 14686667
2-(2-chloroprop-2-enoxy)acetic acid
CID 112692961

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-chlorobut-2-enoxy]acetic acid?
The IUPAC name of 2-[(Z)-4-chlorobut-2-enoxy]acetic acid (CID 141058974) is 2-[(Z)-4-chlorobut-2-enoxy]acetic acid.
What is the SMILES notation for 2-[(Z)-4-chlorobut-2-enoxy]acetic acid?
The canonical SMILES for 2-[(Z)-4-chlorobut-2-enoxy]acetic acid is O=C(O)COC/C=C\CCl.
What is the InChIKey of 2-[(Z)-4-chlorobut-2-enoxy]acetic acid?
The InChIKey is MHQXWXCHPIIROS-UPHRSURJSA-N. The full InChI is InChI=1S/C6H9ClO3/c7-3-1-2-4-10-5-6(8)9/h1-2H,3-5H2,(H,8,9)/b2-1-.
What are the key properties of 2-[(Z)-4-chlorobut-2-enoxy]acetic acid?
2-[(Z)-4-chlorobut-2-enoxy]acetic acid has a molecular weight of 164.59 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-chlorobut-2-enoxy]acetic acid is sourced from PubChem (CID 141058974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).