[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate

C13H16Cl2O3 — CID 58594548

IUPAC[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
SMILESCC[C@H](C)C(O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-3-8(2)11(16)7-18-13(17)12-9(14)5-4-6-10(12)15/h4-6,8,11,16H,3,7H2,1-2H3/t8-,11?/m0/s1
InChIKeyATZUCHJZZMPWAH-YMNIQAILSA-N
MW291.17 g/mol
LogP3.56
Rot. Bonds5

About [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate

[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate (PubChem CID 58594548) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
PubChem CID58594548
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Name[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
SMILESCC[C@H](C)C(O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-3-8(2)11(16)7-18-13(17)12-9(14)5-4-6-10(12)15/h4-6,8,11,16H,3,7H2,1-2H3/t8-,11?/m0/s1
InChIKeyATZUCHJZZMPWAH-YMNIQAILSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-hydroxy-3-methylpentyl) 2,6-dichlorobenzoate
CID 23597193
[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate
CID 58594566
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634
3-amino-1-(2,6-dichlorophenyl)-4-methylhexan-2-one
CID 116552675
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
CID 166494803
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119743462
N,N-bis[(2R)-butan-2-yl]-2,6-dichlorobenzamide
CID 903787
(4-ethoxy-4-oxobutyl) 2,6-dichlorobenzoate
CID 12832602
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dichlorobenzoate
CID 55314052

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate?
The IUPAC name of [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate (CID 58594548) is [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate?
The canonical SMILES for [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate is CC[C@H](C)C(O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate?
The InChIKey is ATZUCHJZZMPWAH-YMNIQAILSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-3-8(2)11(16)7-18-13(17)12-9(14)5-4-6-10(12)15/h4-6,8,11,16H,3,7H2,1-2H3/t8-,11?/m0/s1.
What are the key properties of [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate?
[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate has a molecular weight of 291.17 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 58594548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).