3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol

C21H44O2 — CID 162768133

IUPAC3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol
SMILESCC(O)C(CCC(C)(C)CCC(C(C)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H44O2/c1-15(22)17(19(3,4)5)11-13-21(9,10)14-12-18(16(2)23)20(6,7)8/h15-18,22-23H,11-14H2,1-10H3
InChIKeyDTUFJBNPGPSTMW-UHFFFAOYSA-N
MW328.58 g/mol
LogP5.66
Rot. Bonds8

About 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol

3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol (PubChem CID 162768133) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol.

Molecular Properties

Compound Name3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol
PubChem CID162768133
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol
SMILESCC(O)C(CCC(C)(C)CCC(C(C)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H44O2/c1-15(22)17(19(3,4)5)11-13-21(9,10)14-12-18(16(2)23)20(6,7)8/h15-18,22-23H,11-14H2,1-10H3
InChIKeyDTUFJBNPGPSTMW-UHFFFAOYSA-N
XLogP5.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol?
The IUPAC name of 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol (CID 162768133) is 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol.
What is the SMILES notation for 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol?
The canonical SMILES for 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol is CC(O)C(CCC(C)(C)CCC(C(C)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol?
The InChIKey is DTUFJBNPGPSTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-15(22)17(19(3,4)5)11-13-21(9,10)14-12-18(16(2)23)20(6,7)8/h15-18,22-23H,11-14H2,1-10H3.
What are the key properties of 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol?
3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol has a molecular weight of 328.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-ditert-butyl-6,6-dimethylundecane-2,10-diol is sourced from PubChem (CID 162768133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).