methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate

C8H11Cl3O4 — CID 101357597

IUPACmethyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate
SMILESCOC(=O)/C(Cl)=C(\C(Cl)Cl)C(OC)OC
InChIInChI=1S/C8H11Cl3O4/c1-13-7(12)5(9)4(6(10)11)8(14-2)15-3/h6,8H,1-3H3/b5-4-
InChIKeyHIVBGPATJNCDOV-PLNGDYQASA-N
MW277.53 g/mol
LogP2.07
Rot. Bonds5

About methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate

methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate (PubChem CID 101357597) has the molecular formula C8H11Cl3O4 and a molecular weight of 277.53 g/mol. Its IUPAC name is methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate
PubChem CID101357597
Molecular FormulaC8H11Cl3O4
Molecular Weight277.53 g/mol
Exact Mass275.97
IUPAC Namemethyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate
SMILESCOC(=O)/C(Cl)=C(\C(Cl)Cl)C(OC)OC
InChIInChI=1S/C8H11Cl3O4/c1-13-7(12)5(9)4(6(10)11)8(14-2)15-3/h6,8H,1-3H3/b5-4-
InChIKeyHIVBGPATJNCDOV-PLNGDYQASA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.53
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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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Related Compounds

methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate
CID 11486937
trimethyl 2-chloroethene-1,1,2-tricarboxylate
CID 10799846
methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
CID 139704871
dimethyl oxalate
CID 11120
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
CID 115353614
methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
CID 15877222
dimethyl oxalate;hydrochloride
CID 172754902
1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
CID 153495742
2-chloropropane;methyl acetate
CID 157293612
methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 150262528
azane;methyl carbonochloridate
CID 126567257

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate?
The IUPAC name of methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate (CID 101357597) is methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate?
The canonical SMILES for methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate is COC(=O)/C(Cl)=C(\C(Cl)Cl)C(OC)OC.
What is the InChIKey of methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate?
The InChIKey is HIVBGPATJNCDOV-PLNGDYQASA-N. The full InChI is InChI=1S/C8H11Cl3O4/c1-13-7(12)5(9)4(6(10)11)8(14-2)15-3/h6,8H,1-3H3/b5-4-.
What are the key properties of methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate?
methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate has a molecular weight of 277.53 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate is sourced from PubChem (CID 101357597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).