ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate

C15H19ClO4 — CID 141166754

IUPACethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate
SMILESCCCC(=O)C(Cl)(OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H19ClO4/c1-3-8-13(17)15(16,14(18)19-4-2)20-11-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyGTRDSTXGZYRBAV-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.07
Rot. Bonds8

About ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate

ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate (PubChem CID 141166754) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate
PubChem CID141166754
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate
SMILESCCCC(=O)C(Cl)(OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H19ClO4/c1-3-8-13(17)15(16,14(18)19-4-2)20-11-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyGTRDSTXGZYRBAV-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl butanoate;propanoic acid
CID 175271849
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 4-oxoheptanoate
CID 172815327
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate?
The IUPAC name of ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate (CID 141166754) is ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate.
What is the SMILES notation for ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate?
The canonical SMILES for ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate is CCCC(=O)C(Cl)(OCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate?
The InChIKey is GTRDSTXGZYRBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-3-8-13(17)15(16,14(18)19-4-2)20-11-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate?
ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate has a molecular weight of 298.77 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-oxo-2-phenylmethoxyhexanoate is sourced from PubChem (CID 141166754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).