3-(3,4-dimethoxyphenyl)pentane-1,5-diol

C13H20O4 — CID 15691833

IUPAC3-(3,4-dimethoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc(C(CCO)CCO)cc1OC
InChIInChI=1S/C13H20O4/c1-16-12-4-3-11(9-13(12)17-2)10(5-7-14)6-8-15/h3-4,9-10,14-15H,5-8H2,1-2H3
InChIKeyGETTUDYTEUCTIT-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.55
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)pentane-1,5-diol

3-(3,4-dimethoxyphenyl)pentane-1,5-diol (PubChem CID 15691833) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)pentane-1,5-diol
PubChem CID15691833
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-(3,4-dimethoxyphenyl)pentane-1,5-diol
SMILESCOc1ccc(C(CCO)CCO)cc1OC
InChIInChI=1S/C13H20O4/c1-16-12-4-3-11(9-13(12)17-2)10(5-7-14)6-8-15/h3-4,9-10,14-15H,5-8H2,1-2H3
InChIKeyGETTUDYTEUCTIT-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
(2R)-3-amino-2-(3,4-dimethoxyphenyl)propan-1-ol
CID 95441222
4-(3,4-dimethoxyphenyl)-4-[1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]sulfanylbutan-1-ol
CID 70629383
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propan-1-ol
CID 67175570
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
1-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]propan-1-ol
CID 82073652
5-(3,4-dimethoxyphenyl)hexan-2-amine
CID 83928848
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)pentane-1,5-diol?
The IUPAC name of 3-(3,4-dimethoxyphenyl)pentane-1,5-diol (CID 15691833) is 3-(3,4-dimethoxyphenyl)pentane-1,5-diol.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)pentane-1,5-diol?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)pentane-1,5-diol is COc1ccc(C(CCO)CCO)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)pentane-1,5-diol?
The InChIKey is GETTUDYTEUCTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-16-12-4-3-11(9-13(12)17-2)10(5-7-14)6-8-15/h3-4,9-10,14-15H,5-8H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)pentane-1,5-diol?
3-(3,4-dimethoxyphenyl)pentane-1,5-diol has a molecular weight of 240.30 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)pentane-1,5-diol is sourced from PubChem (CID 15691833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).