2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

C27H42O5 — CID 67743225

IUPAC2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(C(C)(C)O)cc(C(C)(C)O)c1.CC(C)(O)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C15H24O3.C12H18O2/c1-13(2,16)10-7-11(14(3,4)17)9-12(8-10)15(5,6)18;1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h7-9,16-18H,1-6H3;5-8,13-14H,1-4H3
InChIKeySKJRIFXANCWIRH-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.51
Rot. Bonds5

About 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol (PubChem CID 67743225) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
PubChem CID67743225
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1cc(C(C)(C)O)cc(C(C)(C)O)c1.CC(C)(O)c1ccc(C(C)(C)O)cc1
InChIInChI=1S/C15H24O3.C12H18O2/c1-13(2,16)10-7-11(14(3,4)17)9-12(8-10)15(5,6)18;1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h7-9,16-18H,1-6H3;5-8,13-14H,1-4H3
InChIKeySKJRIFXANCWIRH-UHFFFAOYSA-N
XLogP4.51
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-hydroxypropan-2-yl)-5-methylphenyl]propan-2-ol
CID 59095256
2-[3-ethyl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 146269671
2-(4-fluorophenyl)propan-2-ol
CID 637733
2-[3-[3,5-bis(2-hydroxypropan-2-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 66722128
2-[4-(2-methoxypropan-2-yl)phenyl]propan-2-ol
CID 117297913
2-[3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 129085399
2-[4-[2-(methylamino)propan-2-yl]phenyl]propan-2-ol
CID 71218460
2-[3-(2-hydroxybutan-2-yl)-5-(2-hydroxypropan-2-yl)phenyl]butan-2-ol
CID 59095277
[4-(2-hydroxypropan-2-yl)phenyl]borinic acid
CID 166552636
2-(4-propan-2-ylphenyl)propan-2-ol
CID 18935
2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]butan-2-ol
CID 59095341
[4-(2-hydroxypropan-2-yl)phenyl]boronic acid
CID 55267383

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol (CID 67743225) is 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol is CC(C)(O)c1cc(C(C)(C)O)cc(C(C)(C)O)c1.CC(C)(O)c1ccc(C(C)(C)O)cc1.
What is the InChIKey of 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol?
The InChIKey is SKJRIFXANCWIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3.C12H18O2/c1-13(2,16)10-7-11(14(3,4)17)9-12(8-10)15(5,6)18;1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h7-9,16-18H,1-6H3;5-8,13-14H,1-4H3.
What are the key properties of 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol?
2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol has a molecular weight of 446.63 g/mol, XLogP of 4.51, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(2-hydroxypropan-2-yl)phenyl]propan-2-ol;2-[4-(2-hydroxypropan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 67743225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).