3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol

C20H34O3 — CID 20566819

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
SMILESCC(O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)O
InChIInChI=1S/C20H34O3/c1-12(21)15(13(2)22)9-14-10-16(19(3,4)5)18(23)17(11-14)20(6,7)8/h10-13,15,21-23H,9H2,1-8H3
InChIKeyKWGVCAYJFMAIFE-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.91
Rot. Bonds4

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol (PubChem CID 20566819) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
PubChem CID20566819
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
SMILESCC(O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)O
InChIInChI=1S/C20H34O3/c1-12(21)15(13(2)22)9-14-10-16(19(3,4)5)18(23)17(11-14)20(6,7)8/h10-13,15,21-23H,9H2,1-8H3
InChIKeyKWGVCAYJFMAIFE-UHFFFAOYSA-N
XLogP3.91
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
CID 87364656
CID 87364656
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 19979422
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
2,6-ditert-butyl-4-(2-ethyl-6-methylheptyl)phenol
CID 91434310
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
CID 18414820
2,6-ditert-butyl-4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-nitropropyl]phenol
CID 88844038
4-[(1S,2R)-1-amino-2-hydroxypropyl]-2,6-ditert-butylphenol
CID 171162043
2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol (CID 20566819) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol is CC(O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol?
The InChIKey is KWGVCAYJFMAIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-12(21)15(13(2)22)9-14-10-16(19(3,4)5)18(23)17(11-14)20(6,7)8/h10-13,15,21-23H,9H2,1-8H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol has a molecular weight of 322.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol is sourced from PubChem (CID 20566819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).