benzyl 4-(2-chloro-2-oxoethoxy)butanoate

C13H15ClO4 — CID 156706204

IUPACbenzyl 4-(2-chloro-2-oxoethoxy)butanoate
SMILESO=C(Cl)COCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H15ClO4/c14-12(15)10-17-8-4-7-13(16)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyLHHANLKAXKNFAC-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.29
Rot. Bonds8

About benzyl 4-(2-chloro-2-oxoethoxy)butanoate

benzyl 4-(2-chloro-2-oxoethoxy)butanoate (PubChem CID 156706204) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is benzyl 4-(2-chloro-2-oxoethoxy)butanoate.

Molecular Properties

Compound Namebenzyl 4-(2-chloro-2-oxoethoxy)butanoate
PubChem CID156706204
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Namebenzyl 4-(2-chloro-2-oxoethoxy)butanoate
SMILESO=C(Cl)COCCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H15ClO4/c14-12(15)10-17-8-4-7-13(16)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyLHHANLKAXKNFAC-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2-chloro-2-oxoethoxy)acetate
CID 86175241
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
4-[2-(3-oxo-3-phenylmethoxypropoxy)ethoxy]butanoic acid
CID 146657056
benzyl 4-phenylbutanoate
CID 11961623
benzyl 4-propanoyloxybutanoate
CID 163613543
chloro 4-phenylmethoxybutanoate
CID 143253301
benzyl 5-aminooxypentanoate
CID 71521535
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl 6-chloro-5-oxohexanoate
CID 170561744

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-chloro-2-oxoethoxy)butanoate?
The IUPAC name of benzyl 4-(2-chloro-2-oxoethoxy)butanoate (CID 156706204) is benzyl 4-(2-chloro-2-oxoethoxy)butanoate.
What is the SMILES notation for benzyl 4-(2-chloro-2-oxoethoxy)butanoate?
The canonical SMILES for benzyl 4-(2-chloro-2-oxoethoxy)butanoate is O=C(Cl)COCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-chloro-2-oxoethoxy)butanoate?
The InChIKey is LHHANLKAXKNFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c14-12(15)10-17-8-4-7-13(16)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of benzyl 4-(2-chloro-2-oxoethoxy)butanoate?
benzyl 4-(2-chloro-2-oxoethoxy)butanoate has a molecular weight of 270.71 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-chloro-2-oxoethoxy)butanoate is sourced from PubChem (CID 156706204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).