2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol

C19H32O3 — CID 83940421

IUPAC2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
SMILESCCCOc1cc(C)c(C(C)CC(O)C(O)CCC)c(C)c1
InChIInChI=1S/C19H32O3/c1-6-8-17(20)18(21)12-15(5)19-13(3)10-16(11-14(19)4)22-9-7-2/h10-11,15,17-18,20-21H,6-9,12H2,1-5H3
InChIKeyJOJXOUHXVGQAJW-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.11
Rot. Bonds9

About 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol

2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol (PubChem CID 83940421) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
PubChem CID83940421
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
SMILESCCCOc1cc(C)c(C(C)CC(O)C(O)CCC)c(C)c1
InChIInChI=1S/C19H32O3/c1-6-8-17(20)18(21)12-15(5)19-13(3)10-16(11-14(19)4)22-9-7-2/h10-11,15,17-18,20-21H,6-9,12H2,1-5H3
InChIKeyJOJXOUHXVGQAJW-UHFFFAOYSA-N
XLogP4.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
CID 83940420
5-amino-2-(2,6-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83940411
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol
CID 164895267
2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83937075
2-(3,4-dimethylphenyl)octane-4,5-diol
CID 83927974
2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83942398
5-amino-2-(2,5-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83941032
6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268
5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
CID 83941886
2-(4-methylphenyl)octane-4,5-diol
CID 83930905
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol?
The IUPAC name of 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol (CID 83940421) is 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol.
What is the SMILES notation for 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol?
The canonical SMILES for 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol is CCCOc1cc(C)c(C(C)CC(O)C(O)CCC)c(C)c1.
What is the InChIKey of 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol?
The InChIKey is JOJXOUHXVGQAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-8-17(20)18(21)12-15(5)19-13(3)10-16(11-14(19)4)22-9-7-2/h10-11,15,17-18,20-21H,6-9,12H2,1-5H3.
What are the key properties of 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol?
2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol has a molecular weight of 308.46 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol is sourced from PubChem (CID 83940421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).