1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate

C6H4Cl2O6 — CID 153495742

IUPAC1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
SMILESCOC(=O)C(=O)C(=O)C(=O)OC(Cl)Cl
InChIInChI=1S/C6H4Cl2O6/c1-13-4(11)2(9)3(10)5(12)14-6(7)8/h6H,1H3
InChIKeyUWUUAOCSXYPOJZ-UHFFFAOYSA-N
MW243.00 g/mol
LogP-0.40
Rot. Bonds4

About 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate

1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate (PubChem CID 153495742) has the molecular formula C6H4Cl2O6 and a molecular weight of 243.00 g/mol. Its IUPAC name is 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate.

Molecular Properties

Compound Name1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
PubChem CID153495742
Molecular FormulaC6H4Cl2O6
Molecular Weight243.00 g/mol
Exact Mass241.94
IUPAC Name1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
SMILESCOC(=O)C(=O)C(=O)C(=O)OC(Cl)Cl
InChIInChI=1S/C6H4Cl2O6/c1-13-4(11)2(9)3(10)5(12)14-6(7)8/h6H,1H3
InChIKeyUWUUAOCSXYPOJZ-UHFFFAOYSA-N
XLogP-0.40
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.00
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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dimethyl oxalate
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dimethyl oxalate;hydrochloride
CID 172754902
methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
CID 139704871
2-chloropropane;methyl acetate
CID 157293612
dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
CID 6914047
methyl 4,4-dichloro-2-(methoxymethylidene)-3-oxobutanoate
CID 150262528
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
methyl 2-[(2,2-dichloroacetyl)amino]prop-2-enoate
CID 15877222
N-methylmethanamine;methyl 3-methyl-2-oxobut-3-enoate
CID 142867700

Frequently Asked Questions

What is the IUPAC name of 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate?
The IUPAC name of 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate (CID 153495742) is 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate.
What is the SMILES notation for 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate?
The canonical SMILES for 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate is COC(=O)C(=O)C(=O)C(=O)OC(Cl)Cl.
What is the InChIKey of 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate?
The InChIKey is UWUUAOCSXYPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O6/c1-13-4(11)2(9)3(10)5(12)14-6(7)8/h6H,1H3.
What are the key properties of 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate?
1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate has a molecular weight of 243.00 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate is sourced from PubChem (CID 153495742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).