methyl 4-chloro(111C)butanoate

C5H9ClO2 — CID 11579134

IUPACmethyl 4-chloro(111C)butanoate
SMILESCO[11C](=O)CCCCl
InChIInChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3/i5-1
InChIKeyZZUYIRISBMWFMV-SFIIULIVSA-N
MW135.58 g/mol
LogP1.18
Rot. Bonds3

About methyl 4-chloro(111C)butanoate

methyl 4-chloro(111C)butanoate (PubChem CID 11579134) has the molecular formula C5H9ClO2 and a molecular weight of 135.58 g/mol. Its IUPAC name is methyl 4-chloro(111C)butanoate.

Molecular Properties

Compound Namemethyl 4-chloro(111C)butanoate
PubChem CID11579134
Molecular FormulaC5H9ClO2
Molecular Weight135.58 g/mol
Exact Mass135.04
IUPAC Namemethyl 4-chloro(111C)butanoate
SMILESCO[11C](=O)CCCCl
InChIInChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3/i5-1
InChIKeyZZUYIRISBMWFMV-SFIIULIVSA-N
XLogP1.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.58
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-chloroheptanoate
CID 529989
methyl 7-chloro-5-oxoheptanoate
CID 14865794
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
dimethyl hexanedioate;molecular hydrogen
CID 173272620
dimethyl 6,7-dioxododecanedioate
CID 71343651
methyl 3-chloropropanoate;sulfurous acid
CID 174657219

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro(111C)butanoate?
The IUPAC name of methyl 4-chloro(111C)butanoate (CID 11579134) is methyl 4-chloro(111C)butanoate.
What is the SMILES notation for methyl 4-chloro(111C)butanoate?
The canonical SMILES for methyl 4-chloro(111C)butanoate is CO[11C](=O)CCCCl.
What is the InChIKey of methyl 4-chloro(111C)butanoate?
The InChIKey is ZZUYIRISBMWFMV-SFIIULIVSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3/i5-1.
What are the key properties of methyl 4-chloro(111C)butanoate?
methyl 4-chloro(111C)butanoate has a molecular weight of 135.58 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro(111C)butanoate is sourced from PubChem (CID 11579134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).