1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol

C18H30O4 — CID 86279003

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol
SMILESCOC(O)CC(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H30O4/c1-17(2,3)12-8-11(14(19)10-15(20)22-7)9-13(16(12)21)18(4,5)6/h8-9,14-15,19-21H,10H2,1-7H3
InChIKeyGLWVCXZSIHRHNC-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.38
Rot. Bonds4

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol

1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol (PubChem CID 86279003) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol
PubChem CID86279003
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol
SMILESCOC(O)CC(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H30O4/c1-17(2,3)12-8-11(14(19)10-15(20)22-7)9-13(16(12)21)18(4,5)6/h8-9,14-15,19-21H,10H2,1-7H3
InChIKeyGLWVCXZSIHRHNC-UHFFFAOYSA-N
XLogP3.38
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol (CID 86279003) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol is COC(O)CC(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol?
The InChIKey is GLWVCXZSIHRHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-17(2,3)12-8-11(14(19)10-15(20)22-7)9-13(16(12)21)18(4,5)6/h8-9,14-15,19-21H,10H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol has a molecular weight of 310.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methoxypropane-1,3-diol is sourced from PubChem (CID 86279003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).