2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one

C31H46O3 — CID 174708470

IUPAC2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)O)c1)c1cc(C(C)(C)C)cc(C(C)(C)O)c1
InChIInChI=1S/C31H46O3/c1-19(21-13-23(28(3,4)5)17-25(15-21)30(9,10)33)27(32)20(2)22-14-24(29(6,7)8)18-26(16-22)31(11,12)34/h13-20,33-34H,1-12H3
InChIKeyRDHTVQBADDCOQZ-UHFFFAOYSA-N
MW466.71 g/mol
LogP7.21
Rot. Bonds6

About 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one

2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one (PubChem CID 174708470) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one
PubChem CID174708470
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)O)c1)c1cc(C(C)(C)C)cc(C(C)(C)O)c1
InChIInChI=1S/C31H46O3/c1-19(21-13-23(28(3,4)5)17-25(15-21)30(9,10)33)27(32)20(2)22-14-24(29(6,7)8)18-26(16-22)31(11,12)34/h13-20,33-34H,1-12H3
InChIKeyRDHTVQBADDCOQZ-UHFFFAOYSA-N
XLogP7.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one (CID 174708470) is 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one is CC(C(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)O)c1)c1cc(C(C)(C)C)cc(C(C)(C)O)c1.
What is the InChIKey of 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one?
The InChIKey is RDHTVQBADDCOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-19(21-13-23(28(3,4)5)17-25(15-21)30(9,10)33)27(32)20(2)22-14-24(29(6,7)8)18-26(16-22)31(11,12)34/h13-20,33-34H,1-12H3.
What are the key properties of 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one?
2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one has a molecular weight of 466.71 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one is sourced from PubChem (CID 174708470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).