methyl 7-chloro-5-oxoheptanoate

C8H13ClO3 — CID 14865794

IUPACmethyl 7-chloro-5-oxoheptanoate
SMILESCOC(=O)CCCC(=O)CCCl
InChIInChI=1S/C8H13ClO3/c1-12-8(11)4-2-3-7(10)5-6-9/h2-6H2,1H3
InChIKeyXZPWJUXJUOBRCK-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.53
Rot. Bonds6

About methyl 7-chloro-5-oxoheptanoate

methyl 7-chloro-5-oxoheptanoate (PubChem CID 14865794) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is methyl 7-chloro-5-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-chloro-5-oxoheptanoate
PubChem CID14865794
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Namemethyl 7-chloro-5-oxoheptanoate
SMILESCOC(=O)CCCC(=O)CCCl
InChIInChI=1S/C8H13ClO3/c1-12-8(11)4-2-3-7(10)5-6-9/h2-6H2,1H3
InChIKeyXZPWJUXJUOBRCK-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro(111C)butanoate
CID 11579134
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 7-chloroheptanoate
CID 529989
methyl 6-oxoundecanoate
CID 12920411
1,10-dichlorodecane-3,8-dione
CID 57043927
methyl 7-oxoicosanoate
CID 86186885
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
methyl 8-oxotridecanoate
CID 14454473
methyl 6-oxoicosanoate
CID 57100590
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5-oxoheptanoate?
The IUPAC name of methyl 7-chloro-5-oxoheptanoate (CID 14865794) is methyl 7-chloro-5-oxoheptanoate.
What is the SMILES notation for methyl 7-chloro-5-oxoheptanoate?
The canonical SMILES for methyl 7-chloro-5-oxoheptanoate is COC(=O)CCCC(=O)CCCl.
What is the InChIKey of methyl 7-chloro-5-oxoheptanoate?
The InChIKey is XZPWJUXJUOBRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-12-8(11)4-2-3-7(10)5-6-9/h2-6H2,1H3.
What are the key properties of methyl 7-chloro-5-oxoheptanoate?
methyl 7-chloro-5-oxoheptanoate has a molecular weight of 192.64 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-5-oxoheptanoate is sourced from PubChem (CID 14865794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).