methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate

C14H20O4 — CID 78933644

IUPACmethyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C)cc1[C@H](C)O
InChIInChI=1S/C14H20O4/c1-10-6-7-13(12(9-10)11(2)15)18-8-4-5-14(16)17-3/h6-7,9,11,15H,4-5,8H2,1-3H3/t11-/m0/s1
InChIKeyVXYSUOQRCZTTTF-NSHDSACASA-N
MW252.31 g/mol
LogP2.38
Rot. Bonds6

About methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate

methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate (PubChem CID 78933644) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
PubChem CID78933644
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C)cc1[C@H](C)O
InChIInChI=1S/C14H20O4/c1-10-6-7-13(12(9-10)11(2)15)18-8-4-5-14(16)17-3/h6-7,9,11,15H,4-5,8H2,1-3H3/t11-/m0/s1
InChIKeyVXYSUOQRCZTTTF-NSHDSACASA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219
methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78955036
methyl 5-(2-ethoxy-5-methylphenyl)-5-hydroxypentanoate
CID 82347110
3-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-N,N-dimethylpropanamide
CID 63366501
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
(1R)-1-[2-[2-(3-methoxypropoxy)ethoxy]-5-methylphenyl]ethanol
CID 103180545
4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide
CID 78953868
2-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]-N-(2-methoxyethyl)acetamide
CID 78933862
1-[2-(2-ethoxyethoxy)-5-methylphenyl]ethanol
CID 43505298
1-[2-[(1R)-1-hydroxyethyl]-4-methylphenoxy]-3-methoxypropan-2-ol
CID 63928842

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate?
The IUPAC name of methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate (CID 78933644) is methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate?
The canonical SMILES for methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate is COC(=O)CCCOc1ccc(C)cc1[C@H](C)O.
What is the InChIKey of methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate?
The InChIKey is VXYSUOQRCZTTTF-NSHDSACASA-N. The full InChI is InChI=1S/C14H20O4/c1-10-6-7-13(12(9-10)11(2)15)18-8-4-5-14(16)17-3/h6-7,9,11,15H,4-5,8H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate?
methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate has a molecular weight of 252.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate is sourced from PubChem (CID 78933644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).