4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol

C13H20O4 — CID 55188992

IUPAC4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
SMILESCOc1cc([C@H](C)O)ccc1OCCCCO
InChIInChI=1S/C13H20O4/c1-10(15)11-5-6-12(13(9-11)16-2)17-8-4-3-7-14/h5-6,9-10,14-15H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBQUYXVNLDZOGOQ-JTQLQIEISA-N
MW240.30 g/mol
LogP1.90
Rot. Bonds7

About 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol

4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol (PubChem CID 55188992) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
PubChem CID55188992
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
SMILESCOc1cc([C@H](C)O)ccc1OCCCCO
InChIInChI=1S/C13H20O4/c1-10(15)11-5-6-12(13(9-11)16-2)17-8-4-3-7-14/h5-6,9-10,14-15H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBQUYXVNLDZOGOQ-JTQLQIEISA-N
XLogP1.90
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
5-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 62228216
6-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702400
4-[4-(1-hydroxyethyl)-2-methoxyphenoxy]butanenitrile
CID 43503833
4-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanenitrile
CID 55189697
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]ethanol
CID 65364454
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylbutan-2-ol
CID 79355074
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]ethanol
CID 106453708
3-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]propane-1,2-diol
CID 82851067
(1S)-1-[3-methoxy-4-(3-methoxy-3-methylbutoxy)phenyl]ethanol
CID 103034187
(1S)-1-(3-methoxy-4-pent-3-ynoxyphenyl)ethanol
CID 104808249

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol?
The IUPAC name of 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol (CID 55188992) is 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol.
What is the SMILES notation for 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol?
The canonical SMILES for 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol is COc1cc([C@H](C)O)ccc1OCCCCO.
What is the InChIKey of 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol?
The InChIKey is BQUYXVNLDZOGOQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O4/c1-10(15)11-5-6-12(13(9-11)16-2)17-8-4-3-7-14/h5-6,9-10,14-15H,3-4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol?
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol has a molecular weight of 240.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol is sourced from PubChem (CID 55188992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).