1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol

C12H23NO2 — CID 13227896

IUPAC1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol
SMILESCC(C)(O)C#CC(C)(O)CNC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(2,3)13-9-12(6,15)8-7-11(4,5)14/h13-15H,9H2,1-6H3
InChIKeyDRFJIMRQYTVYIN-UHFFFAOYSA-N
MW213.32 g/mol
LogP0.90
Rot. Bonds2

About 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol

1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol (PubChem CID 13227896) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol.

Molecular Properties

Compound Name1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol
PubChem CID13227896
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol
SMILESCC(C)(O)C#CC(C)(O)CNC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-10(2,3)13-9-12(6,15)8-7-11(4,5)14/h13-15H,9H2,1-6H3
InChIKeyDRFJIMRQYTVYIN-UHFFFAOYSA-N
XLogP0.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol?
The IUPAC name of 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol (CID 13227896) is 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol.
What is the SMILES notation for 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol?
The canonical SMILES for 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol is CC(C)(O)C#CC(C)(O)CNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol?
The InChIKey is DRFJIMRQYTVYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2,3)13-9-12(6,15)8-7-11(4,5)14/h13-15H,9H2,1-6H3.
What are the key properties of 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol?
1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol has a molecular weight of 213.32 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-2,5-dimethylhex-3-yne-2,5-diol is sourced from PubChem (CID 13227896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).