1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol

C37H60O — CID 158209428

IUPAC1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol
SMILESCCc1cc(C(C)(C)C)c(C(O)(c2c(C(C)(C)C)cc(CC)cc2C(C)(C)C)C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C37H60O/c1-18-24-20-26(32(3,4)5)30(27(21-24)33(6,7)8)37(38,36(15,16)17)31-28(34(9,10)11)22-25(19-2)23-29(31)35(12,13)14/h20-23,38H,18-19H2,1-17H3
InChIKeyZNMBORLOFNNKAG-UHFFFAOYSA-N
MW520.89 g/mol
LogP10.28
Rot. Bonds4

About 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol

1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol (PubChem CID 158209428) has the molecular formula C37H60O and a molecular weight of 520.89 g/mol. Its IUPAC name is 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol
PubChem CID158209428
Molecular FormulaC37H60O
Molecular Weight520.89 g/mol
Exact Mass520.46
IUPAC Name1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol
SMILESCCc1cc(C(C)(C)C)c(C(O)(c2c(C(C)(C)C)cc(CC)cc2C(C)(C)C)C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C37H60O/c1-18-24-20-26(32(3,4)5)30(27(21-24)33(6,7)8)37(38,36(15,16)17)31-28(34(9,10)11)22-25(19-2)23-29(31)35(12,13)14/h20-23,38H,18-19H2,1-17H3
InChIKeyZNMBORLOFNNKAG-UHFFFAOYSA-N
XLogP10.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol (CID 158209428) is 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol is CCc1cc(C(C)(C)C)c(C(O)(c2c(C(C)(C)C)cc(CC)cc2C(C)(C)C)C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is ZNMBORLOFNNKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O/c1-18-24-20-26(32(3,4)5)30(27(21-24)33(6,7)8)37(38,36(15,16)17)31-28(34(9,10)11)22-25(19-2)23-29(31)35(12,13)14/h20-23,38H,18-19H2,1-17H3.
What are the key properties of 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol?
1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 520.89 g/mol, XLogP of 10.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 158209428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).