benzyl 5-chloro-4-oxopentanoate

C12H13ClO3 — CID 150288604

IUPACbenzyl 5-chloro-4-oxopentanoate
SMILESO=C(CCl)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H13ClO3/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyGHCIZXMHYARCDK-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.32
Rot. Bonds6

About benzyl 5-chloro-4-oxopentanoate

benzyl 5-chloro-4-oxopentanoate (PubChem CID 150288604) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is benzyl 5-chloro-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-chloro-4-oxopentanoate
PubChem CID150288604
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namebenzyl 5-chloro-4-oxopentanoate
SMILESO=C(CCl)CCC(=O)OCc1ccccc1
InChIInChI=1S/C12H13ClO3/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyGHCIZXMHYARCDK-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-chloro-5-oxohexanoate
CID 170561744
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 5-amino-4-oxopentanoate;2-chloroacetic acid
CID 130277259
benzyl 2-chloroacetate
CID 8786
benzyl 4-oxoheptanoate
CID 172815327
4-O-amino 1-O-benzyl butanedioate
CID 54013080
1-O-benzyl 4-O-carbonochloridoyl butanedioate
CID 151626618
benzyl 4-oxo-5-(4-phenylphenyl)pentanoate
CID 167054854
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
azane;benzyl 3-phenylpropanoate
CID 175136325
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302

Frequently Asked Questions

What is the IUPAC name of benzyl 5-chloro-4-oxopentanoate?
The IUPAC name of benzyl 5-chloro-4-oxopentanoate (CID 150288604) is benzyl 5-chloro-4-oxopentanoate.
What is the SMILES notation for benzyl 5-chloro-4-oxopentanoate?
The canonical SMILES for benzyl 5-chloro-4-oxopentanoate is O=C(CCl)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-chloro-4-oxopentanoate?
The InChIKey is GHCIZXMHYARCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c13-8-11(14)6-7-12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of benzyl 5-chloro-4-oxopentanoate?
benzyl 5-chloro-4-oxopentanoate has a molecular weight of 240.69 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-chloro-4-oxopentanoate is sourced from PubChem (CID 150288604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).