methyl (E)-2,4-dichloro-3-methylbut-3-enoate

C6H8Cl2O2 — CID 131405590

IUPACmethyl (E)-2,4-dichloro-3-methylbut-3-enoate
SMILESCOC(=O)C(Cl)/C(C)=C/Cl
InChIInChI=1S/C6H8Cl2O2/c1-4(3-7)5(8)6(9)10-2/h3,5H,1-2H3/b4-3+
InChIKeyWPMGCHJSIGLFSH-ONEGZZNKSA-N
MW183.03 g/mol
LogP1.91
Rot. Bonds2

About methyl (E)-2,4-dichloro-3-methylbut-3-enoate

methyl (E)-2,4-dichloro-3-methylbut-3-enoate (PubChem CID 131405590) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is methyl (E)-2,4-dichloro-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2,4-dichloro-3-methylbut-3-enoate
PubChem CID131405590
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Namemethyl (E)-2,4-dichloro-3-methylbut-3-enoate
SMILESCOC(=O)C(Cl)/C(C)=C/Cl
InChIInChI=1S/C6H8Cl2O2/c1-4(3-7)5(8)6(9)10-2/h3,5H,1-2H3/b4-3+
InChIKeyWPMGCHJSIGLFSH-ONEGZZNKSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-chloro-2-methoxyprop-1-ene
CID 5352289
methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
CID 98474144
methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
CID 88661603
methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate
CID 134897095
2-chloropropane;methyl acetate
CID 157293612
methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate
CID 106440102
methyl 2-chloropropanoate;stannane
CID 173428193
methyl (Z)-2,3-dimethylpent-3-enoate
CID 134940363
dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate
CID 54771872
methyl 2-chloro-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoate
CID 82487737
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,4-dichloro-3-methylbut-3-enoate?
The IUPAC name of methyl (E)-2,4-dichloro-3-methylbut-3-enoate (CID 131405590) is methyl (E)-2,4-dichloro-3-methylbut-3-enoate.
What is the SMILES notation for methyl (E)-2,4-dichloro-3-methylbut-3-enoate?
The canonical SMILES for methyl (E)-2,4-dichloro-3-methylbut-3-enoate is COC(=O)C(Cl)/C(C)=C/Cl.
What is the InChIKey of methyl (E)-2,4-dichloro-3-methylbut-3-enoate?
The InChIKey is WPMGCHJSIGLFSH-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c1-4(3-7)5(8)6(9)10-2/h3,5H,1-2H3/b4-3+.
What are the key properties of methyl (E)-2,4-dichloro-3-methylbut-3-enoate?
methyl (E)-2,4-dichloro-3-methylbut-3-enoate has a molecular weight of 183.03 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,4-dichloro-3-methylbut-3-enoate is sourced from PubChem (CID 131405590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).