2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol

C19H32O3 — CID 83936816

IUPAC2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C19H32O3/c1-7-8-16(20)17(21)11-13(2)14-9-10-18(22-6)15(12-14)19(3,4)5/h9-10,12-13,16-17,20-21H,7-8,11H2,1-6H3
InChIKeyKOOQNEACWDCHCO-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.01
Rot. Bonds7

About 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol

2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol (PubChem CID 83936816) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol.

Molecular Properties

Compound Name2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol
PubChem CID83936816
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C19H32O3/c1-7-8-16(20)17(21)11-13(2)14-9-10-18(22-6)15(12-14)19(3,4)5/h9-10,12-13,16-17,20-21H,7-8,11H2,1-6H3
InChIKeyKOOQNEACWDCHCO-UHFFFAOYSA-N
XLogP4.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenyl)octane-4,5-diol
CID 83927974
5-amino-2-(3,4-dimethoxyphenyl)octan-4-ol
CID 83928886
5-amino-2-(3-tert-butyl-4-methylphenyl)octan-4-ol
CID 83939263
2-(2-methoxy-5-methylphenyl)octane-4,5-diol
CID 83933104
2-tert-butyl-4-[(Z)-hept-4-en-2-yl]-1-methoxybenzene
CID 83936789
amino-(3-tert-butyl-4-methoxyphenyl)methanol
CID 116939595
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
2-(4-methylphenyl)octane-4,5-diol
CID 83930905
1-(3-tert-butyl-4-methoxyphenyl)-3-(methylamino)propan-1-ol
CID 112510511
1-(3-tert-butyl-4-methoxyphenyl)-2-(ethylamino)ethanol
CID 112510497
5-amino-2-(3-methoxy-4-propoxyphenyl)octan-4-ol
CID 83938537
1-(3-tert-butyl-4-methoxyphenyl)propan-1-amine
CID 82048896

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol?
The IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol (CID 83936816) is 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol.
What is the SMILES notation for 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol?
The canonical SMILES for 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol is CCCC(O)C(O)CC(C)c1ccc(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol?
The InChIKey is KOOQNEACWDCHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-7-8-16(20)17(21)11-13(2)14-9-10-18(22-6)15(12-14)19(3,4)5/h9-10,12-13,16-17,20-21H,7-8,11H2,1-6H3.
What are the key properties of 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol?
2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol has a molecular weight of 308.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol is sourced from PubChem (CID 83936816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).