5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol

C17H28O3 — CID 83941886

IUPAC5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
SMILESCCCOc1ccc(C(C)CC(O)C(C)O)c(CC)c1
InChIInChI=1S/C17H28O3/c1-5-9-20-15-7-8-16(14(6-2)11-15)12(3)10-17(19)13(4)18/h7-8,11-13,17-19H,5-6,9-10H2,1-4H3
InChIKeyAAKZQSLEGLKKAR-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.27
Rot. Bonds8

About 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol

5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol (PubChem CID 83941886) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol.

Molecular Properties

Compound Name5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
PubChem CID83941886
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
SMILESCCCOc1ccc(C(C)CC(O)C(C)O)c(CC)c1
InChIInChI=1S/C17H28O3/c1-5-9-20-15-7-8-16(14(6-2)11-15)12(3)10-17(19)13(4)18/h7-8,11-13,17-19H,5-6,9-10H2,1-4H3
InChIKeyAAKZQSLEGLKKAR-UHFFFAOYSA-N
XLogP3.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-ethyl-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83941785
4-[2-(2-ethyl-4-propoxyphenyl)propyl]-2H-triazole
CID 112719530
5-(5-chloro-2-propoxyphenyl)hexane-2,3-diol
CID 83933462
1-(2,4-dipropoxyphenyl)ethanol
CID 82263776
1-(2-fluoro-4-propoxyphenyl)ethanol
CID 107719521
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
2-chloro-1-(2-ethyl-4-propoxyphenyl)ethanone
CID 82267367
6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
CID 83940420
3-(2-ethyl-4-propoxyphenyl)pentyl thiocyanate
CID 112719526
1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one
CID 168997581
5-amino-2-(4-propoxyphenyl)heptan-4-ol
CID 83932372
2-amino-5-(4-ethoxy-2-methylphenyl)hexan-3-ol
CID 83936683

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol?
The IUPAC name of 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol (CID 83941886) is 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol.
What is the SMILES notation for 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol?
The canonical SMILES for 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol is CCCOc1ccc(C(C)CC(O)C(C)O)c(CC)c1.
What is the InChIKey of 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol?
The InChIKey is AAKZQSLEGLKKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-9-20-15-7-8-16(14(6-2)11-15)12(3)10-17(19)13(4)18/h7-8,11-13,17-19H,5-6,9-10H2,1-4H3.
What are the key properties of 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol?
5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol has a molecular weight of 280.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol is sourced from PubChem (CID 83941886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).