1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol

C16H26O5 — CID 107263386

IUPAC1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(C(C)O)cc1OC
InChIInChI=1S/C16H26O5/c1-4-5-8-20-10-14(18)11-21-15-7-6-13(12(2)17)9-16(15)19-3/h6-7,9,12,14,17-18H,4-5,8,10-11H2,1-3H3
InChIKeyQIYZCMKYRLNOAG-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.30
Rot. Bonds10

About 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol

1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol (PubChem CID 107263386) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
PubChem CID107263386
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
SMILESCCCCOCC(O)COc1ccc(C(C)O)cc1OC
InChIInChI=1S/C16H26O5/c1-4-5-8-20-10-14(18)11-21-15-7-6-13(12(2)17)9-16(15)19-3/h6-7,9,12,14,17-18H,4-5,8,10-11H2,1-3H3
InChIKeyQIYZCMKYRLNOAG-UHFFFAOYSA-N
XLogP2.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
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-[4-(2-ethylbutoxy)-3-methoxyphenyl]ethanol
CID 82928017
1-[3-methoxy-4-(2-methylbutoxy)phenyl]ethanol
CID 62104209
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
1-butoxy-3-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 107263420
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
(1R)-1-[4-(2,2-diethoxyethoxy)-3-methoxyphenyl]ethanol
CID 104928930
4-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butan-1-ol
CID 55188992
1-[2-fluoro-4-(1-hydroxyethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991174
1-butoxy-3-[4-(1-hydroxypropyl)phenoxy]propan-2-ol
CID 107263390

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol (CID 107263386) is 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol is CCCCOCC(O)COc1ccc(C(C)O)cc1OC.
What is the InChIKey of 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol?
The InChIKey is QIYZCMKYRLNOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-5-8-20-10-14(18)11-21-15-7-6-13(12(2)17)9-16(15)19-3/h6-7,9,12,14,17-18H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol?
1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol has a molecular weight of 298.38 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 107263386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).