1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol

C12H18O4 — CID 60886437

IUPAC1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(OC)cc1CO
InChIInChI=1S/C12H18O4/c1-3-10(14)8-16-12-5-4-11(15-2)6-9(12)7-13/h4-6,10,13-14H,3,7-8H2,1-2H3
InChIKeyIVPAQZUIOXRKOM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.34
Rot. Bonds6

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

1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol (PubChem CID 60886437) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol
PubChem CID60886437
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(OC)cc1CO
InChIInChI=1S/C12H18O4/c1-3-10(14)8-16-12-5-4-11(15-2)6-9(12)7-13/h4-6,10,13-14H,3,7-8H2,1-2H3
InChIKeyIVPAQZUIOXRKOM-UHFFFAOYSA-N
XLogP1.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698659
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
3-[2-(aminomethyl)-4-methoxyphenoxy]propane-1,2-diol
CID 82843216
2-[(2S)-2-hydroxybutoxy]-5-methoxybenzamide
CID 129393105
2-[(2R)-2-hydroxybutoxy]-5-methoxybenzamide
CID 129393106
[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 43268000
[2-(2,2-difluoroethoxy)-4-methoxyphenyl]methanol
CID 61269046
4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile
CID 43267979
[2-[2-(diethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43267964
[5-methoxy-2-(2-methylsulfonylethoxy)phenyl]methanol
CID 60915794
(5-ethoxy-2-methoxyphenyl)methanol
CID 82643938
[5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
CID 112590012

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol?
The IUPAC name of 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol (CID 60886437) is 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol.
What is the SMILES notation for 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol?
The canonical SMILES for 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol is CCC(O)COc1ccc(OC)cc1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol?
The InChIKey is IVPAQZUIOXRKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-10(14)8-16-12-5-4-11(15-2)6-9(12)7-13/h4-6,10,13-14H,3,7-8H2,1-2H3.
What are the key properties of 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol?
1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol has a molecular weight of 226.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol is sourced from PubChem (CID 60886437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).