ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate

C13H15ClO4 — CID 134643441

IUPACethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(CO)cccc1C(=O)C(C)Cl
InChIInChI=1S/C13H15ClO4/c1-3-18-13(17)11-9(7-15)5-4-6-10(11)12(16)8(2)14/h4-6,8,15H,3,7H2,1-2H3
InChIKeyFTXGFFUBABFIQO-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.17
Rot. Bonds5

About ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate

ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate (PubChem CID 134643441) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
PubChem CID134643441
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Nameethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(CO)cccc1C(=O)C(C)Cl
InChIInChI=1S/C13H15ClO4/c1-3-18-13(17)11-9(7-15)5-4-6-10(11)12(16)8(2)14/h4-6,8,15H,3,7H2,1-2H3
InChIKeyFTXGFFUBABFIQO-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
ethyl 3-(2-chloropropanoyl)-2-iodobenzoate
CID 134642706
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
ethyl 3-(2-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134640787
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
ethyl 2-(2-chloropropanoyl)-3-(trifluoromethoxy)benzoate
CID 134644964
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate (CID 134643441) is ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate is CCOC(=O)c1c(CO)cccc1C(=O)C(C)Cl.
What is the InChIKey of ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate?
The InChIKey is FTXGFFUBABFIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-3-18-13(17)11-9(7-15)5-4-6-10(11)12(16)8(2)14/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate?
ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate has a molecular weight of 270.71 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate is sourced from PubChem (CID 134643441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).