butyl 2,5-dichloropentanoate

C9H16Cl2O2 — CID 22111746

IUPACbutyl 2,5-dichloropentanoate
SMILESCCCCOC(=O)C(Cl)CCCCl
InChIInChI=1S/C9H16Cl2O2/c1-2-3-7-13-9(12)8(11)5-4-6-10/h8H,2-7H2,1H3
InChIKeyWJJRJBSYGQGGEE-UHFFFAOYSA-N
MW227.13 g/mol
LogP2.96
Rot. Bonds7

About butyl 2,5-dichloropentanoate

butyl 2,5-dichloropentanoate (PubChem CID 22111746) has the molecular formula C9H16Cl2O2 and a molecular weight of 227.13 g/mol. Its IUPAC name is butyl 2,5-dichloropentanoate.

Molecular Properties

Compound Namebutyl 2,5-dichloropentanoate
PubChem CID22111746
Molecular FormulaC9H16Cl2O2
Molecular Weight227.13 g/mol
Exact Mass226.05
IUPAC Namebutyl 2,5-dichloropentanoate
SMILESCCCCOC(=O)C(Cl)CCCCl
InChIInChI=1S/C9H16Cl2O2/c1-2-3-7-13-9(12)8(11)5-4-6-10/h8H,2-7H2,1H3
InChIKeyWJJRJBSYGQGGEE-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-chlorohexanoate
CID 141267998
chloromethyl 2-chlorodecanoate
CID 543259
octyl 2-chloro-3-fluoropropanoate
CID 169291146
dipentyl 2,3-dichlorobutanedioate
CID 87640918
butyl 2-butylhexanoate;stannane
CID 172996715
methyl 2,8-dichlorooctanoate
CID 175529720
butyl 2-methyloctanoate
CID 54180722
4-chlorododecyl acetate
CID 527902
dibutyl 2-bromo-3-chlorobutanedioate
CID 87322576
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
butyl 2-acetyl-3-oxobutanoate
CID 4571459
butyl 2-methylpropanoate;2-methylpropane
CID 157176975

Frequently Asked Questions

What is the IUPAC name of butyl 2,5-dichloropentanoate?
The IUPAC name of butyl 2,5-dichloropentanoate (CID 22111746) is butyl 2,5-dichloropentanoate.
What is the SMILES notation for butyl 2,5-dichloropentanoate?
The canonical SMILES for butyl 2,5-dichloropentanoate is CCCCOC(=O)C(Cl)CCCCl.
What is the InChIKey of butyl 2,5-dichloropentanoate?
The InChIKey is WJJRJBSYGQGGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O2/c1-2-3-7-13-9(12)8(11)5-4-6-10/h8H,2-7H2,1H3.
What are the key properties of butyl 2,5-dichloropentanoate?
butyl 2,5-dichloropentanoate has a molecular weight of 227.13 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,5-dichloropentanoate is sourced from PubChem (CID 22111746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).