2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol

C20H34O3 — CID 83938580

IUPAC2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
SMILESCOc1c(C(C)(C)C)cc(CCC(CO)CO)cc1C(C)(C)C
InChIInChI=1S/C20H34O3/c1-19(2,3)16-10-14(8-9-15(12-21)13-22)11-17(18(16)23-7)20(4,5)6/h10-11,15,21-22H,8-9,12-13H2,1-7H3
InChIKeyXIVYNQOAKIJFAU-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.82
Rot. Bonds6

About 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol

2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol (PubChem CID 83938580) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
PubChem CID83938580
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
SMILESCOc1c(C(C)(C)C)cc(CCC(CO)CO)cc1C(C)(C)C
InChIInChI=1S/C20H34O3/c1-19(2,3)16-10-14(8-9-15(12-21)13-22)11-17(18(16)23-7)20(4,5)6/h10-11,15,21-22H,8-9,12-13H2,1-7H3
InChIKeyXIVYNQOAKIJFAU-UHFFFAOYSA-N
XLogP3.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-4-(3,5-ditert-butyl-4-methoxyphenyl)butan-2-ol
CID 83938613
2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol
CID 83928638
3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide
CID 83938576
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
CID 21199268
3-(3,5-ditert-butyl-4-methoxyphenyl)-3-(methylamino)propan-1-ol
CID 83938573
3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide
CID 83938578
3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
CID 112719238
3-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-1-ol
CID 117379902
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
N-(2-aminoethyl)-3-(3,5-ditert-butyl-4-methoxyphenyl)propanamide
CID 22104700

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol (CID 83938580) is 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol is COc1c(C(C)(C)C)cc(CCC(CO)CO)cc1C(C)(C)C.
What is the InChIKey of 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol?
The InChIKey is XIVYNQOAKIJFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-19(2,3)16-10-14(8-9-15(12-21)13-22)11-17(18(16)23-7)20(4,5)6/h10-11,15,21-22H,8-9,12-13H2,1-7H3.
What are the key properties of 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol?
2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol has a molecular weight of 322.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 83938580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).