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

C14H22O4 — CID 83928894

IUPAC1-(3,4-dimethoxyphenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H22O4/c1-4-11(15)12(16)7-5-10-6-8-13(17-2)14(9-10)18-3/h6,8-9,11-12,15-16H,4-5,7H2,1-3H3
InChIKeySLPFXPMBBNTZNJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.77
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)hexane-3,4-diol (PubChem CID 83928894) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)hexane-3,4-diol
PubChem CID83928894
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-(3,4-dimethoxyphenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H22O4/c1-4-11(15)12(16)7-5-10-6-8-13(17-2)14(9-10)18-3/h6,8-9,11-12,15-16H,4-5,7H2,1-3H3
InChIKeySLPFXPMBBNTZNJ-UHFFFAOYSA-N
XLogP1.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
1-(4-ethoxy-3-propan-2-ylphenyl)hexane-3,4-diol
CID 83935305
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
4-(3-chlorohexyl)-1,2-dimethoxybenzene
CID 64513550
4-(3-bromohexyl)-1,2-dimethoxybenzene
CID 64506935
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
5-(4-methoxy-3-propan-2-ylphenyl)pentane-2,3-diol
CID 83926893
1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
2-(4-ethyl-2-methoxyphenoxy)pentan-3-ol
CID 107667812

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)hexane-3,4-diol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)hexane-3,4-diol (CID 83928894) is 1-(3,4-dimethoxyphenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)hexane-3,4-diol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)hexane-3,4-diol is CCC(O)C(O)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)hexane-3,4-diol?
The InChIKey is SLPFXPMBBNTZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-11(15)12(16)7-5-10-6-8-13(17-2)14(9-10)18-3/h6,8-9,11-12,15-16H,4-5,7H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)hexane-3,4-diol?
1-(3,4-dimethoxyphenyl)hexane-3,4-diol has a molecular weight of 254.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)hexane-3,4-diol is sourced from PubChem (CID 83928894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).