but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate

C6H8ClNO3 — CID 12629675

IUPACbut-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate
SMILESC=CCCOC(=O)/C(Cl)=N/O
InChIInChI=1S/C6H8ClNO3/c1-2-3-4-11-6(9)5(7)8-10/h2,10H,1,3-4H2/b8-5-
InChIKeySHWDYSLXAFORCB-YVMONPNESA-N
MW177.59 g/mol
LogP1.13
Rot. Bonds4

About but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate

but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate (PubChem CID 12629675) has the molecular formula C6H8ClNO3 and a molecular weight of 177.59 g/mol. Its IUPAC name is but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate.

Molecular Properties

Compound Namebut-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate
PubChem CID12629675
Molecular FormulaC6H8ClNO3
Molecular Weight177.59 g/mol
Exact Mass177.02
IUPAC Namebut-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate
SMILESC=CCCOC(=O)/C(Cl)=N/O
InChIInChI=1S/C6H8ClNO3/c1-2-3-4-11-6(9)5(7)8-10/h2,10H,1,3-4H2/b8-5-
InChIKeySHWDYSLXAFORCB-YVMONPNESA-N
XLogP1.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54686271
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
but-3-enyl 3-carbamoyl-2-methylidenebut-3-enoate
CID 162716692
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
but-3-enyl hept-6-enoate
CID 86101121
bis(but-3-enyl) benzene-1,4-dicarboxylate
CID 67880179
hexadec-15-enyl carbonochloridate
CID 139984771
benzyl 2-chloro-2-hydroxyiminoacetate
CID 6823766
but-3-enyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898583

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate?
The IUPAC name of but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate (CID 12629675) is but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate.
What is the SMILES notation for but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate?
The canonical SMILES for but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate is C=CCCOC(=O)/C(Cl)=N/O.
What is the InChIKey of but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate?
The InChIKey is SHWDYSLXAFORCB-YVMONPNESA-N. The full InChI is InChI=1S/C6H8ClNO3/c1-2-3-4-11-6(9)5(7)8-10/h2,10H,1,3-4H2/b8-5-.
What are the key properties of but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate?
but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate has a molecular weight of 177.59 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (2Z)-2-chloro-2-hydroxyiminoacetate is sourced from PubChem (CID 12629675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).