2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol

C20H34O3 — CID 83942398

IUPAC2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1cc(C)cc(C)c1OCC(C)C
InChIInChI=1S/C20H34O3/c1-7-8-18(21)19(22)11-15(5)17-10-14(4)9-16(6)20(17)23-12-13(2)3/h9-10,13,15,18-19,21-22H,7-8,11-12H2,1-6H3
InChIKeyPMPQXVRSJILASE-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.35
Rot. Bonds9

About 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol

2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol (PubChem CID 83942398) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol.

Molecular Properties

Compound Name2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
PubChem CID83942398
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1cc(C)cc(C)c1OCC(C)C
InChIInChI=1S/C20H34O3/c1-7-8-18(21)19(22)11-15(5)17-10-14(4)9-16(6)20(17)23-12-13(2)3/h9-10,13,15,18-19,21-22H,7-8,11-12H2,1-6H3
InChIKeyPMPQXVRSJILASE-UHFFFAOYSA-N
XLogP4.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268
1-amino-4-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]pentan-2-ol
CID 83942386
2-[2-methyl-4-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83937075
1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene
CID 83942283
2,4-diamino-1-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butan-1-ol
CID 83942307
2-[2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83932516
2-amino-4-(dimethylamino)-1-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butan-1-ol
CID 83942311
2-(2-methoxy-5-methylphenyl)octane-4,5-diol
CID 83933104
2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]butyl]propane-1,3-diamine
CID 83942296
2-[2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 83942402
2-(aminomethyl)-4-(3,5-dimethyl-2-propoxyphenyl)pentan-1-ol
CID 83942169
5-methyl-1-(2,4,6-trimethylphenoxy)hexan-2-ol
CID 158039757

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol?
The IUPAC name of 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol (CID 83942398) is 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol.
What is the SMILES notation for 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol?
The canonical SMILES for 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol is CCCC(O)C(O)CC(C)c1cc(C)cc(C)c1OCC(C)C.
What is the InChIKey of 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol?
The InChIKey is PMPQXVRSJILASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-8-18(21)19(22)11-15(5)17-10-14(4)9-16(6)20(17)23-12-13(2)3/h9-10,13,15,18-19,21-22H,7-8,11-12H2,1-6H3.
What are the key properties of 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol?
2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol has a molecular weight of 322.49 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol is sourced from PubChem (CID 83942398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).