ethyl 2-chloro-4-oxooctanoate

C10H17ClO3 — CID 87728397

IUPACethyl 2-chloro-4-oxooctanoate
SMILESCCCCC(=O)CC(Cl)C(=O)OCC
InChIInChI=1S/C10H17ClO3/c1-3-5-6-8(12)7-9(11)10(13)14-4-2/h9H,3-7H2,1-2H3
InChIKeyFGJAYXXMJUPITM-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-chloro-4-oxooctanoate

ethyl 2-chloro-4-oxooctanoate (PubChem CID 87728397) has the molecular formula C10H17ClO3 and a molecular weight of 220.70 g/mol. Its IUPAC name is ethyl 2-chloro-4-oxooctanoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-oxooctanoate
PubChem CID87728397
Molecular FormulaC10H17ClO3
Molecular Weight220.70 g/mol
Exact Mass220.09
IUPAC Nameethyl 2-chloro-4-oxooctanoate
SMILESCCCCC(=O)CC(Cl)C(=O)OCC
InChIInChI=1S/C10H17ClO3/c1-3-5-6-8(12)7-9(11)10(13)14-4-2/h9H,3-7H2,1-2H3
InChIKeyFGJAYXXMJUPITM-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.31
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

diethyl (2S)-2-chlorobutanedioate
CID 45116938
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
2-aminooctan-4-one
CID 116555826
ethyl 2-acetyl-4-oxononanoate
CID 175253586
diethyl oxalate;heptan-3-one
CID 174811916
1,1-dimethoxyheptan-3-one
CID 10397274
ethyl 3-oxoheptanoate
CID 559036
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
diethyl 2-(2-oxopentyl)propanedioate
CID 141107198
ethyl 3-chloro-4-oxoheptanoate
CID 19735617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-oxooctanoate?
The IUPAC name of ethyl 2-chloro-4-oxooctanoate (CID 87728397) is ethyl 2-chloro-4-oxooctanoate.
What is the SMILES notation for ethyl 2-chloro-4-oxooctanoate?
The canonical SMILES for ethyl 2-chloro-4-oxooctanoate is CCCCC(=O)CC(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-4-oxooctanoate?
The InChIKey is FGJAYXXMJUPITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO3/c1-3-5-6-8(12)7-9(11)10(13)14-4-2/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-oxooctanoate?
ethyl 2-chloro-4-oxooctanoate has a molecular weight of 220.70 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-oxooctanoate is sourced from PubChem (CID 87728397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).