(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate

C12H13ClO4 — CID 166494803

IUPAC(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
SMILESCC(C)C(=O)COC(=O)c1c(O)cccc1Cl
InChIInChI=1S/C12H13ClO4/c1-7(2)10(15)6-17-12(16)11-8(13)4-3-5-9(11)14/h3-5,7,14H,6H2,1-2H3
InChIKeyXDOXGHARGQTJNJ-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.43
Rot. Bonds4

About (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate

(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate (PubChem CID 166494803) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate.

Molecular Properties

Compound Name(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
PubChem CID166494803
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
SMILESCC(C)C(=O)COC(=O)c1c(O)cccc1Cl
InChIInChI=1S/C12H13ClO4/c1-7(2)10(15)6-17-12(16)11-8(13)4-3-5-9(11)14/h3-5,7,14H,6H2,1-2H3
InChIKeyXDOXGHARGQTJNJ-UHFFFAOYSA-N
XLogP2.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
(2-oxo-2-propan-2-yloxyethyl) 2-amino-6-chlorobenzoate
CID 63661316
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dichlorobenzoate
CID 55314052
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
(2-hydroxy-3-methylpentyl) 2,6-dichlorobenzoate
CID 23597193
[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
CID 58594548
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate
CID 58594566
[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 17426420
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate?
The IUPAC name of (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate (CID 166494803) is (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate.
What is the SMILES notation for (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate?
The canonical SMILES for (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate is CC(C)C(=O)COC(=O)c1c(O)cccc1Cl.
What is the InChIKey of (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate?
The InChIKey is XDOXGHARGQTJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7(2)10(15)6-17-12(16)11-8(13)4-3-5-9(11)14/h3-5,7,14H,6H2,1-2H3.
What are the key properties of (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate?
(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate has a molecular weight of 256.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate is sourced from PubChem (CID 166494803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).