1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol

C22H30O6 — CID 118987415

IUPAC1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
SMILESCOc1ccc(C(O)CCCCC(O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H30O6/c1-25-19-11-9-15(13-21(19)27-3)17(23)7-5-6-8-18(24)16-10-12-20(26-2)22(14-16)28-4/h9-14,17-18,23-24H,5-8H2,1-4H3
InChIKeyMJYKQEPVCZLJEF-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.05
Rot. Bonds11

About 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol

1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol (PubChem CID 118987415) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol.

Molecular Properties

Compound Name1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
PubChem CID118987415
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
SMILESCOc1ccc(C(O)CCCCC(O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H30O6/c1-25-19-11-9-15(13-21(19)27-3)17(23)7-5-6-8-18(24)16-10-12-20(26-2)22(14-16)28-4/h9-14,17-18,23-24H,5-8H2,1-4H3
InChIKeyMJYKQEPVCZLJEF-UHFFFAOYSA-N
XLogP4.05
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
1-(3-butoxy-4-methoxyphenyl)butan-1-ol
CID 83951524
3-azido-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 102233999
[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium
CID 11284069
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
1-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]propan-1-ol
CID 82073652

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol?
The IUPAC name of 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol (CID 118987415) is 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol.
What is the SMILES notation for 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol?
The canonical SMILES for 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol is COc1ccc(C(O)CCCCC(O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol?
The InChIKey is MJYKQEPVCZLJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-25-19-11-9-15(13-21(19)27-3)17(23)7-5-6-8-18(24)16-10-12-20(26-2)22(14-16)28-4/h9-14,17-18,23-24H,5-8H2,1-4H3.
What are the key properties of 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol?
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol has a molecular weight of 390.48 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol is sourced from PubChem (CID 118987415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).