methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate

C15H22O4 — CID 125470030

IUPACmethyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
SMILESCOC(=O)C[C@H](O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O4/c1-15(2,3)11-5-7-13(8-6-11)19-10-12(16)9-14(17)18-4/h5-8,12,16H,9-10H2,1-4H3/t12-/m0/s1
InChIKeyBNVPGKKIMYVGQL-LBPRGKRZSA-N
MW266.34 g/mol
LogP2.29
Rot. Bonds5

About methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate

methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate (PubChem CID 125470030) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
PubChem CID125470030
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
SMILESCOC(=O)C[C@H](O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H22O4/c1-15(2,3)11-5-7-13(8-6-11)19-10-12(16)9-14(17)18-4/h5-8,12,16H,9-10H2,1-4H3/t12-/m0/s1
InChIKeyBNVPGKKIMYVGQL-LBPRGKRZSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
CID 22981470
methyl (3S,5S)-3,5-dihydroxy-6-phenoxyhexanoate
CID 134918879
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
1-(4-tert-butylphenoxy)-3-(3,5-ditert-butylphenoxy)propan-2-ol
CID 140533056
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate
CID 165377990
4-amino-1-(4-tert-butylphenoxy)butan-2-ol
CID 112500941
tert-butyl-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]azanium
CID 2046218
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
(2S)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318513
(2R)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318514
bis(4-tert-butylphenyl) propanedioate
CID 56991121
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-3,4,5-trimethoxybenzamide
CID 7297778

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate?
The IUPAC name of methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate (CID 125470030) is methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate.
What is the SMILES notation for methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate?
The canonical SMILES for methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate is COC(=O)C[C@H](O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate?
The InChIKey is BNVPGKKIMYVGQL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2,3)11-5-7-13(8-6-11)19-10-12(16)9-14(17)18-4/h5-8,12,16H,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate?
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate has a molecular weight of 266.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate is sourced from PubChem (CID 125470030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).