3-tert-butyl-3,5-dimethylhexane-2,2-diol

C12H26O2 — CID 89484377

IUPAC3-tert-butyl-3,5-dimethylhexane-2,2-diol
SMILESCC(C)CC(C)(C(C)(C)C)C(C)(O)O
InChIInChI=1S/C12H26O2/c1-9(2)8-11(6,10(3,4)5)12(7,13)14/h9,13-14H,8H2,1-7H3
InChIKeyIDHZFZJPLZNSBY-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.79
Rot. Bonds3

About 3-tert-butyl-3,5-dimethylhexane-2,2-diol

3-tert-butyl-3,5-dimethylhexane-2,2-diol (PubChem CID 89484377) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-tert-butyl-3,5-dimethylhexane-2,2-diol.

Molecular Properties

Compound Name3-tert-butyl-3,5-dimethylhexane-2,2-diol
PubChem CID89484377
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name3-tert-butyl-3,5-dimethylhexane-2,2-diol
SMILESCC(C)CC(C)(C(C)(C)C)C(C)(O)O
InChIInChI=1S/C12H26O2/c1-9(2)8-11(6,10(3,4)5)12(7,13)14/h9,13-14H,8H2,1-7H3
InChIKeyIDHZFZJPLZNSBY-UHFFFAOYSA-N
XLogP2.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,5-dimethylhexane-2,2-diol?
The IUPAC name of 3-tert-butyl-3,5-dimethylhexane-2,2-diol (CID 89484377) is 3-tert-butyl-3,5-dimethylhexane-2,2-diol.
What is the SMILES notation for 3-tert-butyl-3,5-dimethylhexane-2,2-diol?
The canonical SMILES for 3-tert-butyl-3,5-dimethylhexane-2,2-diol is CC(C)CC(C)(C(C)(C)C)C(C)(O)O.
What is the InChIKey of 3-tert-butyl-3,5-dimethylhexane-2,2-diol?
The InChIKey is IDHZFZJPLZNSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-9(2)8-11(6,10(3,4)5)12(7,13)14/h9,13-14H,8H2,1-7H3.
What are the key properties of 3-tert-butyl-3,5-dimethylhexane-2,2-diol?
3-tert-butyl-3,5-dimethylhexane-2,2-diol has a molecular weight of 202.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,5-dimethylhexane-2,2-diol is sourced from PubChem (CID 89484377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).