methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate

C13H18O3 — CID 124565441

IUPACmethyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)CC(C)C)cc1
InChIInChI=1S/C13H18O3/c1-9(2)8-12(14)10-4-6-11(7-5-10)13(15)16-3/h4-7,9,12,14H,8H2,1-3H3/t12-/m0/s1
InChIKeyQLUMOJZLPNMQHX-LBPRGKRZSA-N
MW222.28 g/mol
LogP2.55
Rot. Bonds4

About methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate

methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate (PubChem CID 124565441) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
PubChem CID124565441
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
SMILESCOC(=O)c1ccc([C@@H](O)CC(C)C)cc1
InChIInChI=1S/C13H18O3/c1-9(2)8-12(14)10-4-6-11(7-5-10)13(15)16-3/h4-7,9,12,14H,8H2,1-3H3/t12-/m0/s1
InChIKeyQLUMOJZLPNMQHX-LBPRGKRZSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
4-(1-hydroxy-3-methylbutyl)benzamide
CID 118216553
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride
CID 173443567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate (CID 124565441) is methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate is COC(=O)c1ccc([C@@H](O)CC(C)C)cc1.
What is the InChIKey of methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate?
The InChIKey is QLUMOJZLPNMQHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)8-12(14)10-4-6-11(7-5-10)13(15)16-3/h4-7,9,12,14H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate?
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate is sourced from PubChem (CID 124565441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).