4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol

C17H28O3 — CID 83939525

IUPAC4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
SMILESCCOc1cc(C)c(C(CC)CC(O)CO)c(C)c1C
InChIInChI=1S/C17H28O3/c1-6-14(9-15(19)10-18)17-11(3)8-16(20-7-2)12(4)13(17)5/h8,14-15,18-19H,6-7,9-10H2,1-5H3
InChIKeyLYQJQHHMWCAKOG-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.25
Rot. Bonds7

About 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol

4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol (PubChem CID 83939525) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
PubChem CID83939525
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
SMILESCCOc1cc(C)c(C(CC)CC(O)CO)c(C)c1C
InChIInChI=1S/C17H28O3/c1-6-14(9-15(19)10-18)17-11(3)8-16(20-7-2)12(4)13(17)5/h8,14-15,18-19H,6-7,9-10H2,1-5H3
InChIKeyLYQJQHHMWCAKOG-UHFFFAOYSA-N
XLogP3.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol
CID 83939523
4-(3,4-diethoxyphenyl)hexane-1,2-diol
CID 83923632
3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
CID 112719312
4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
CID 83931558
1-(4-ethoxy-2,3,6-trimethylphenyl)butan-1-amine
CID 82552633
1-(2,3,6-trimethyl-4-propoxyphenyl)propan-1-ol
CID 82266357
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
4-(3,5-dimethylphenyl)hexane-1,2-diol
CID 83922430
4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene
CID 83939415
5-(4-ethoxy-2,3,6-trimethylphenyl)hexan-2-amine
CID 83939473
4-(3,4-dimethylphenyl)hexane-1,2-diol
CID 83927968
2-(aminomethyl)-4-(4-ethoxy-2,6-dimethylphenyl)hexan-1-ol
CID 83940191

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol?
The IUPAC name of 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol (CID 83939525) is 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol.
What is the SMILES notation for 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol?
The canonical SMILES for 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol is CCOc1cc(C)c(C(CC)CC(O)CO)c(C)c1C.
What is the InChIKey of 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol?
The InChIKey is LYQJQHHMWCAKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-14(9-15(19)10-18)17-11(3)8-16(20-7-2)12(4)13(17)5/h8,14-15,18-19H,6-7,9-10H2,1-5H3.
What are the key properties of 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol?
4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol has a molecular weight of 280.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol is sourced from PubChem (CID 83939525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).