1-(2,5-dimethoxyphenyl)butane-1,2-diol

C12H18O4 — CID 103454612

IUPAC1-(2,5-dimethoxyphenyl)butane-1,2-diol
SMILESCCC(O)C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C12H18O4/c1-4-10(13)12(14)9-7-8(15-2)5-6-11(9)16-3/h5-7,10,12-14H,4H2,1-3H3
InChIKeyOETUBCGPWAOWOA-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)butane-1,2-diol

1-(2,5-dimethoxyphenyl)butane-1,2-diol (PubChem CID 103454612) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)butane-1,2-diol
PubChem CID103454612
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(2,5-dimethoxyphenyl)butane-1,2-diol
SMILESCCC(O)C(O)c1cc(OC)ccc1OC
InChIInChI=1S/C12H18O4/c1-4-10(13)12(14)9-7-8(15-2)5-6-11(9)16-3/h5-7,10,12-14H,4H2,1-3H3
InChIKeyOETUBCGPWAOWOA-UHFFFAOYSA-N
XLogP1.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
CID 96603983
1-(2,5-dimethoxyphenyl)-2-propylpentan-1-ol
CID 82988193
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanol
CID 164893079
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
(1R)-1-(2,5-dimethoxyphenyl)ethane-1,2-diol
CID 51666215
3-bromo-1-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 171860275
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]azanium
CID 23238192
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-ol
CID 6080
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
1-(5-ethoxy-2-methoxyphenyl)propan-1-ol
CID 82265613
2-(1-bromo-2-methylbutyl)-1,4-dimethoxybenzene
CID 61084489

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)butane-1,2-diol?
The IUPAC name of 1-(2,5-dimethoxyphenyl)butane-1,2-diol (CID 103454612) is 1-(2,5-dimethoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)butane-1,2-diol?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)butane-1,2-diol is CCC(O)C(O)c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)butane-1,2-diol?
The InChIKey is OETUBCGPWAOWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-10(13)12(14)9-7-8(15-2)5-6-11(9)16-3/h5-7,10,12-14H,4H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)butane-1,2-diol?
1-(2,5-dimethoxyphenyl)butane-1,2-diol has a molecular weight of 226.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 103454612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).