3-ethylpentan-3-yl 2-chloro-2-oxoacetate

C9H15ClO3 — CID 129294112

IUPAC3-ethylpentan-3-yl 2-chloro-2-oxoacetate
SMILESCCC(CC)(CC)OC(=O)C(=O)Cl
InChIInChI=1S/C9H15ClO3/c1-4-9(5-2,6-3)13-8(12)7(10)11/h4-6H2,1-3H3
InChIKeyIBGODMUTSPQHLW-UHFFFAOYSA-N
MW206.67 g/mol
LogP2.26
Rot. Bonds5

About 3-ethylpentan-3-yl 2-chloro-2-oxoacetate

3-ethylpentan-3-yl 2-chloro-2-oxoacetate (PubChem CID 129294112) has the molecular formula C9H15ClO3 and a molecular weight of 206.67 g/mol. Its IUPAC name is 3-ethylpentan-3-yl 2-chloro-2-oxoacetate.

Molecular Properties

Compound Name3-ethylpentan-3-yl 2-chloro-2-oxoacetate
PubChem CID129294112
Molecular FormulaC9H15ClO3
Molecular Weight206.67 g/mol
Exact Mass206.07
IUPAC Name3-ethylpentan-3-yl 2-chloro-2-oxoacetate
SMILESCCC(CC)(CC)OC(=O)C(=O)Cl
InChIInChI=1S/C9H15ClO3/c1-4-9(5-2,6-3)13-8(12)7(10)11/h4-6H2,1-3H3
InChIKeyIBGODMUTSPQHLW-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethylpentan-3-yl 2-fluoroprop-2-enoate
CID 122693494
3-ethylpentan-3-yl 4,4-dimethyl-2-methylidenepentanoate
CID 130227839
3-ethylpentan-3-yl propan-2-yl carbonate
CID 173147258
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
CID 53343094
2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
CID 139785332
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
[6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate
CID 18939198
2-methylbutan-2-yl carbonochloridate
CID 15051328
3-ethylpentan-3-yl 4,4-dimethylhexanoate
CID 88590012
3-carbonochloridoylpentan-3-yl acetate
CID 15557603
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate
CID 87476353

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-yl 2-chloro-2-oxoacetate?
The IUPAC name of 3-ethylpentan-3-yl 2-chloro-2-oxoacetate (CID 129294112) is 3-ethylpentan-3-yl 2-chloro-2-oxoacetate.
What is the SMILES notation for 3-ethylpentan-3-yl 2-chloro-2-oxoacetate?
The canonical SMILES for 3-ethylpentan-3-yl 2-chloro-2-oxoacetate is CCC(CC)(CC)OC(=O)C(=O)Cl.
What is the InChIKey of 3-ethylpentan-3-yl 2-chloro-2-oxoacetate?
The InChIKey is IBGODMUTSPQHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO3/c1-4-9(5-2,6-3)13-8(12)7(10)11/h4-6H2,1-3H3.
What are the key properties of 3-ethylpentan-3-yl 2-chloro-2-oxoacetate?
3-ethylpentan-3-yl 2-chloro-2-oxoacetate has a molecular weight of 206.67 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-yl 2-chloro-2-oxoacetate is sourced from PubChem (CID 129294112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).