1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate

C6H7ClO5 — CID 174942063

IUPAC1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate
SMILESCOC(=O)C(=O)C(C)C(=O)OCl
InChIInChI=1S/C6H7ClO5/c1-3(5(9)12-7)4(8)6(10)11-2/h3H,1-2H3
InChIKeyPSKCXWVBBJVKPD-UHFFFAOYSA-N
MW194.57 g/mol
LogP0.06
Rot. Bonds3

About 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate

1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate (PubChem CID 174942063) has the molecular formula C6H7ClO5 and a molecular weight of 194.57 g/mol. Its IUPAC name is 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate.

Molecular Properties

Compound Name1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate
PubChem CID174942063
Molecular FormulaC6H7ClO5
Molecular Weight194.57 g/mol
Exact Mass194.00
IUPAC Name1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate
SMILESCOC(=O)C(=O)C(C)C(=O)OCl
InChIInChI=1S/C6H7ClO5/c1-3(5(9)12-7)4(8)6(10)11-2/h3H,1-2H3
InChIKeyPSKCXWVBBJVKPD-UHFFFAOYSA-N
XLogP0.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methyl-3-oxobutanedioate;formaldehyde;methyl 2-methylprop-2-enoate;molecular iodine
CID 161087887
methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
CID 115353612
methyl 5,5-dimethoxy-3-methyl-2,4-dioxopentanoate
CID 115353614
dimethyl 2-methyl-3-oxobutanedioate;methyl 2-methylprop-2-enoate;methyl propanoate
CID 91174955
methyl 4,4,4-trideuterio-3-methyl-2-oxobutanoate
CID 10942471
1-O-ethyl 6-O-methyl 3-methyl-2,4-dioxohexanedioate
CID 101372700
dimethyl oxalate
CID 11120
5-methoxy-3-methyl-4,5-dioxopentanoic acid
CID 87149021
dimethyl oxalate;hydrochloride
CID 172754902
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
CID 139704871
methyl 4,4,4-trifluoro-2-oxo-3-(trifluoromethyl)butanoate
CID 166696612

Frequently Asked Questions

What is the IUPAC name of 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate?
The IUPAC name of 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate (CID 174942063) is 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate.
What is the SMILES notation for 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate?
The canonical SMILES for 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate is COC(=O)C(=O)C(C)C(=O)OCl.
What is the InChIKey of 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate?
The InChIKey is PSKCXWVBBJVKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO5/c1-3(5(9)12-7)4(8)6(10)11-2/h3H,1-2H3.
What are the key properties of 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate?
1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate has a molecular weight of 194.57 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-chloro 4-O-methyl 2-methyl-3-oxobutanedioate is sourced from PubChem (CID 174942063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).