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Methyl 2-chloro-3-oxoheptanoate

HCID 57713025
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
866531-16-0
Standard SMILES
CCCCC(=O)C(Cl)C(=O)OC
InChIKey
TXSHEXXTOFVVRD-UHFFFAOYSA-N
Molecular formula
C8H13ClO3
Average molar mass
192.64 g/mol
Monoisotopic mass
192.055322

Names & identifiers

Preferred name
Methyl 2-chloro-3-oxoheptanoate
IUPAC
methyl 2-chloro-3-oxoheptanoate

Names & synonyms

methyl 2-chloro-3-oxoheptanoate866531-16-0SCHEMBL1554465DTXSID00727644TXSHEXXTOFVVRD-UHFFFAOYSA-NDA-330072-chloro-3-oxo-heptanoic acid methyl ester

Database identifiers

CAS
866531-16-0
PubChem CID
57713025
DTXSID
DTXSID00727644

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
6
Heavy atoms
12
Formal charge
0
Complexity
168

Related reactions

6 records
New reaction record
HRID 830057 reaction equation
HRID 830057As productTest data from https://doi.org/10.1039/C8SC04228D
HRID 1210709 reaction equation
HRID 1210709As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1983551 reaction equation
HRID 1983551As productuspto-grants-2009_06
HRID 2103428 reaction equation
HRID 2103428As productuspto-grants-2009_08
HRID 2103429 reaction equation
HRID 2103429As reactantuspto-grants-2009_08
HRID 2233545 reaction equation
HRID 2233545As productuspto-grants-2010_05

Compound notes

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