2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol

C19H32O3 — CID 83937075

IUPAC2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(OCC(C)C)cc1C
InChIInChI=1S/C19H32O3/c1-6-7-18(20)19(21)11-15(5)17-9-8-16(10-14(17)4)22-12-13(2)3/h8-10,13,15,18-21H,6-7,11-12H2,1-5H3
InChIKeyWLDXFTBCXWUIAF-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.05
Rot. Bonds9

About 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol

2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol (PubChem CID 83937075) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol.

Molecular Properties

Compound Name2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol
PubChem CID83937075
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(OCC(C)C)cc1C
InChIInChI=1S/C19H32O3/c1-6-7-18(20)19(21)11-15(5)17-9-8-16(10-14(17)4)22-12-13(2)3/h8-10,13,15,18-21H,6-7,11-12H2,1-5H3
InChIKeyWLDXFTBCXWUIAF-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83942398
2-amino-5-(4-ethoxy-2-methylphenyl)hexan-3-ol
CID 83936683
2-[2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83932516
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510
2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
CID 83940421
6-(2-methyl-4-phenoxyphenyl)heptane-3,4-diol
CID 83937319
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
5-amino-2-(2,4-dimethylphenyl)octan-4-ol
CID 83928076
3-methyl-4-[2-methyl-4-(2-methylpropoxy)phenyl]pentan-1-amine
CID 83936964
2-(2-methoxy-5-methylphenyl)octane-4,5-diol
CID 83933104
1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
CID 83936582
2-(3,4-dimethylphenyl)octane-4,5-diol
CID 83927974

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol?
The IUPAC name of 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol (CID 83937075) is 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol.
What is the SMILES notation for 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol?
The canonical SMILES for 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol is CCCC(O)C(O)CC(C)c1ccc(OCC(C)C)cc1C.
What is the InChIKey of 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol?
The InChIKey is WLDXFTBCXWUIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-7-18(20)19(21)11-15(5)17-9-8-16(10-14(17)4)22-12-13(2)3/h8-10,13,15,18-21H,6-7,11-12H2,1-5H3.
What are the key properties of 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol?
2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol has a molecular weight of 308.46 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol is sourced from PubChem (CID 83937075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).