ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate

C13H18O4 — CID 129404710

IUPACethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
SMILESCCOC(=O)C[C@H](O)COc1ccc(C)cc1
InChIInChI=1S/C13H18O4/c1-3-16-13(15)8-11(14)9-17-12-6-4-10(2)5-7-12/h4-7,11,14H,3,8-9H2,1-2H3/t11-/m0/s1
InChIKeyPACVPDKJKPUZNM-NSHDSACASA-N
MW238.28 g/mol
LogP1.69
Rot. Bonds6

About ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate

ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate (PubChem CID 129404710) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
PubChem CID129404710
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
SMILESCCOC(=O)C[C@H](O)COc1ccc(C)cc1
InChIInChI=1S/C13H18O4/c1-3-16-13(15)8-11(14)9-17-12-6-4-10(2)5-7-12/h4-7,11,14H,3,8-9H2,1-2H3/t11-/m0/s1
InChIKeyPACVPDKJKPUZNM-NSHDSACASA-N
XLogP1.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[1-(4-methylphenoxy)propan-2-ylamino]propanoate
CID 61168707
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
ethyl 2-[(2S)-4-ethoxy-2-hydroxy-4-oxobutoxy]benzoate
CID 125468371
ethyl (4R)-4-hydroxy-2-methylidene-5-phenoxypentanoate
CID 162410416
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propanamide
CID 54938576
(2R)-2-[[2-hydroxy-3-(4-methylphenoxy)propyl]-methylamino]propanamide
CID 110027696
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 4-methylpentanoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 4-methylpentanoate
CID 167536097
2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]-N-methylacetamide
CID 60712036
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate (CID 129404710) is ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate is CCOC(=O)C[C@H](O)COc1ccc(C)cc1.
What is the InChIKey of ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate?
The InChIKey is PACVPDKJKPUZNM-NSHDSACASA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-13(15)8-11(14)9-17-12-6-4-10(2)5-7-12/h4-7,11,14H,3,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate?
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate has a molecular weight of 238.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate is sourced from PubChem (CID 129404710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).