2,2,6,6-tetramethylhept-3-ene-3,5-diol

C11H22O2 — CID 72993095

IUPAC2,2,6,6-tetramethylhept-3-ene-3,5-diol
SMILESCC(C)(C)C(O)=CC(O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7-8,12-13H,1-6H3
InChIKeyAPUWJZMAHYQFGM-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.88
Rot. Bonds1

About 2,2,6,6-tetramethylhept-3-ene-3,5-diol

2,2,6,6-tetramethylhept-3-ene-3,5-diol (PubChem CID 72993095) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2,2,6,6-tetramethylhept-3-ene-3,5-diol.

Molecular Properties

Compound Name2,2,6,6-tetramethylhept-3-ene-3,5-diol
PubChem CID72993095
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2,2,6,6-tetramethylhept-3-ene-3,5-diol
SMILESCC(C)(C)C(O)=CC(O)C(C)(C)C
InChIInChI=1S/C11H22O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7-8,12-13H,1-6H3
InChIKeyAPUWJZMAHYQFGM-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The IUPAC name of 2,2,6,6-tetramethylhept-3-ene-3,5-diol (CID 72993095) is 2,2,6,6-tetramethylhept-3-ene-3,5-diol.
What is the SMILES notation for 2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The canonical SMILES for 2,2,6,6-tetramethylhept-3-ene-3,5-diol is CC(C)(C)C(O)=CC(O)C(C)(C)C.
What is the InChIKey of 2,2,6,6-tetramethylhept-3-ene-3,5-diol?
The InChIKey is APUWJZMAHYQFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7-8,12-13H,1-6H3.
What are the key properties of 2,2,6,6-tetramethylhept-3-ene-3,5-diol?
2,2,6,6-tetramethylhept-3-ene-3,5-diol has a molecular weight of 186.29 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylhept-3-ene-3,5-diol is sourced from PubChem (CID 72993095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).