5-(chloromethoxy)-5-oxopentanoate

C6H8ClO4- — CID 71403842

IUPAC5-(chloromethoxy)-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)OCCl
InChIInChI=1S/C6H9ClO4/c7-4-11-6(10)3-1-2-5(8)9/h1-4H2,(H,8,9)/p-1
InChIKeyNRERHBXWNQMMSZ-UHFFFAOYSA-M
MW179.58 g/mol
LogP-0.35
Rot. Bonds5

About 5-(chloromethoxy)-5-oxopentanoate

5-(chloromethoxy)-5-oxopentanoate (PubChem CID 71403842) has the molecular formula C6H8ClO4- and a molecular weight of 179.58 g/mol. Its IUPAC name is 5-(chloromethoxy)-5-oxopentanoate.

Molecular Properties

Compound Name5-(chloromethoxy)-5-oxopentanoate
PubChem CID71403842
Molecular FormulaC6H8ClO4-
Molecular Weight179.58 g/mol
Exact Mass179.01
IUPAC Name5-(chloromethoxy)-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)OCCl
InChIInChI=1S/C6H9ClO4/c7-4-11-6(10)3-1-2-5(8)9/h1-4H2,(H,8,9)/p-1
InChIKeyNRERHBXWNQMMSZ-UHFFFAOYSA-M
XLogP-0.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.58
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236
5-oxo-5-prop-2-enoxypentanoate
CID 22245436
chloromethyl hexadecanoate
CID 13014287
azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
CID 20517212
bis(antimony(3+));tris(pentanedioate)
CID 19376891
cadmium(2+);pentanedioate
CID 19376914
chloromethyl butanoate
CID 2725008
disodium;pentanedioate;hydrochloride
CID 175525255
6-(4-hydroxybutoxy)-6-oxohexanoate
CID 22388755
6-oxo-6-(2,2,2-trifluoroethoxy)hexanoate
CID 152751982
4-chlorobutanoate chloride
CID 22118176
zinc bis(4-chlorobutanoate)
CID 88622663

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethoxy)-5-oxopentanoate?
The IUPAC name of 5-(chloromethoxy)-5-oxopentanoate (CID 71403842) is 5-(chloromethoxy)-5-oxopentanoate.
What is the SMILES notation for 5-(chloromethoxy)-5-oxopentanoate?
The canonical SMILES for 5-(chloromethoxy)-5-oxopentanoate is O=C([O-])CCCC(=O)OCCl.
What is the InChIKey of 5-(chloromethoxy)-5-oxopentanoate?
The InChIKey is NRERHBXWNQMMSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9ClO4/c7-4-11-6(10)3-1-2-5(8)9/h1-4H2,(H,8,9)/p-1.
What are the key properties of 5-(chloromethoxy)-5-oxopentanoate?
5-(chloromethoxy)-5-oxopentanoate has a molecular weight of 179.58 g/mol, XLogP of -0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethoxy)-5-oxopentanoate is sourced from PubChem (CID 71403842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).