chloromethyl 5-chlorooctanoate

C9H16Cl2O2 — CID 525213

IUPACchloromethyl 5-chlorooctanoate
SMILESCCCC(Cl)CCCC(=O)OCCl
InChIInChI=1S/C9H16Cl2O2/c1-2-4-8(11)5-3-6-9(12)13-7-10/h8H,2-7H2,1H3
InChIKeyJUVOKRBZTUYKPF-UHFFFAOYSA-N
MW227.13 g/mol
LogP3.30
Rot. Bonds7

About chloromethyl 5-chlorooctanoate

chloromethyl 5-chlorooctanoate (PubChem CID 525213) has the molecular formula C9H16Cl2O2 and a molecular weight of 227.13 g/mol. Its IUPAC name is chloromethyl 5-chlorooctanoate.

Molecular Properties

Compound Namechloromethyl 5-chlorooctanoate
PubChem CID525213
Molecular FormulaC9H16Cl2O2
Molecular Weight227.13 g/mol
Exact Mass226.05
IUPAC Namechloromethyl 5-chlorooctanoate
SMILESCCCC(Cl)CCCC(=O)OCCl
InChIInChI=1S/C9H16Cl2O2/c1-2-4-8(11)5-3-6-9(12)13-7-10/h8H,2-7H2,1H3
InChIKeyJUVOKRBZTUYKPF-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 53.30
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

chloromethyl 7-chlorodecanoate
CID 543786
chloromethyl hexadecanoate
CID 13014287
chloromethyl butanoate
CID 2725008
ethyl 6,8-dichlorooctanoate
CID 14053
[5-(chloromethoxy)-5-oxopentyl] 2-methylhexanoate
CID 156724586
methyl 5-chloroheptanoate
CID 12772132
15-chlorooctadecanoic acid
CID 101278160
diethyl 2-methylhexanedioate
CID 568427
methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 11-chlorohexadecanoate
CID 13234969
methyl 11-chloropentadecanoate
CID 86008210

Frequently Asked Questions

What is the IUPAC name of chloromethyl 5-chlorooctanoate?
The IUPAC name of chloromethyl 5-chlorooctanoate (CID 525213) is chloromethyl 5-chlorooctanoate.
What is the SMILES notation for chloromethyl 5-chlorooctanoate?
The canonical SMILES for chloromethyl 5-chlorooctanoate is CCCC(Cl)CCCC(=O)OCCl.
What is the InChIKey of chloromethyl 5-chlorooctanoate?
The InChIKey is JUVOKRBZTUYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O2/c1-2-4-8(11)5-3-6-9(12)13-7-10/h8H,2-7H2,1H3.
What are the key properties of chloromethyl 5-chlorooctanoate?
chloromethyl 5-chlorooctanoate has a molecular weight of 227.13 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 5-chlorooctanoate is sourced from PubChem (CID 525213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).