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

C16H26O3 — CID 83939523

IUPAC4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol
SMILESCCOc1cc(C)c(C(C)CC(O)CO)c(C)c1C
InChIInChI=1S/C16H26O3/c1-6-19-15-8-11(3)16(13(5)12(15)4)10(2)7-14(18)9-17/h8,10,14,17-18H,6-7,9H2,1-5H3
InChIKeyVLXNCHMRCIAQIS-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.86
Rot. Bonds6

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

4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol (PubChem CID 83939523) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol.

Molecular Properties

Compound Name4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol
PubChem CID83939523
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol
SMILESCCOc1cc(C)c(C(C)CC(O)CO)c(C)c1C
InChIInChI=1S/C16H26O3/c1-6-19-15-8-11(3)16(13(5)12(15)4)10(2)7-14(18)9-17/h8,10,14,17-18H,6-7,9H2,1-5H3
InChIKeyVLXNCHMRCIAQIS-UHFFFAOYSA-N
XLogP2.86
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
CID 83939525
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-(5-chloro-2,4-diethoxyphenyl)pentane-1,2-diol
CID 83943493
1-amino-4-(4-ethoxy-2,5-dimethylphenyl)pentan-2-ol
CID 83940901
4-(5-chloro-2-ethoxyphenyl)pentane-1,2-diol
CID 83933329
1-(4-ethoxy-2,5-dimethylphenyl)ethane-1,2-diol
CID 82284052
1-(4-ethoxy-2,3,6-trimethylphenyl)butan-1-amine
CID 82552633
5-amino-2-(4-methoxy-2,3,6-trimethylphenyl)heptan-4-ol
CID 83939390
5-amino-2-(4-methoxy-2,3,6-trimethylphenyl)octan-4-ol
CID 83939393
5-(4-ethoxy-2,3,6-trimethylphenyl)pentane-2,3-diol
CID 83939528
1-(2,3,6-trimethyl-4-propoxyphenyl)propan-1-ol
CID 82266357

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol?
The IUPAC name of 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol (CID 83939523) is 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol.
What is the SMILES notation for 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol?
The canonical SMILES for 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol is CCOc1cc(C)c(C(C)CC(O)CO)c(C)c1C.
What is the InChIKey of 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol?
The InChIKey is VLXNCHMRCIAQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-15-8-11(3)16(13(5)12(15)4)10(2)7-14(18)9-17/h8,10,14,17-18H,6-7,9H2,1-5H3.
What are the key properties of 4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol?
4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol has a molecular weight of 266.38 g/mol, XLogP of 2.86, 6 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)pentane-1,2-diol is sourced from PubChem (CID 83939523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).