2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one

C33H50O3 — CID 174715219

IUPAC2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)CO)c1)c1cc(C(C)(C)C)cc(C(C)(C)CO)c1
InChIInChI=1S/C33H50O3/c1-21(23-13-25(30(3,4)5)17-27(15-23)32(9,10)19-34)29(36)22(2)24-14-26(31(6,7)8)18-28(16-24)33(11,12)20-35/h13-18,21-22,34-35H,19-20H2,1-12H3
InChIKeyCKXMIAGJPWJNTP-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.30
Rot. Bonds8

About 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one

2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one (PubChem CID 174715219) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one
PubChem CID174715219
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)CO)c1)c1cc(C(C)(C)C)cc(C(C)(C)CO)c1
InChIInChI=1S/C33H50O3/c1-21(23-13-25(30(3,4)5)17-27(15-23)32(9,10)19-34)29(36)22(2)24-14-26(31(6,7)8)18-28(16-24)33(11,12)20-35/h13-18,21-22,34-35H,19-20H2,1-12H3
InChIKeyCKXMIAGJPWJNTP-UHFFFAOYSA-N
XLogP7.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.30
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-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one (CID 174715219) is 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one is CC(C(=O)C(C)c1cc(C(C)(C)C)cc(C(C)(C)CO)c1)c1cc(C(C)(C)C)cc(C(C)(C)CO)c1.
What is the InChIKey of 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one?
The InChIKey is CKXMIAGJPWJNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3/c1-21(23-13-25(30(3,4)5)17-27(15-23)32(9,10)19-34)29(36)22(2)24-14-26(31(6,7)8)18-28(16-24)33(11,12)20-35/h13-18,21-22,34-35H,19-20H2,1-12H3.
What are the key properties of 2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one?
2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one has a molecular weight of 494.76 g/mol, XLogP of 7.30, 8 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-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one is sourced from PubChem (CID 174715219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).