3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol

C13H26O — CID 10888893

IUPAC3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol
SMILESC=CC(C)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-9-10(2)13(14,11(3,4)5)12(6,7)8/h9-10,14H,1H2,2-8H3
InChIKeyOERARDYJBYYTKW-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.63
Rot. Bonds2

About 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol

3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol (PubChem CID 10888893) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol.

Molecular Properties

Compound Name3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol
PubChem CID10888893
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol
SMILESC=CC(C)C(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-9-10(2)13(14,11(3,4)5)12(6,7)8/h9-10,14H,1H2,2-8H3
InChIKeyOERARDYJBYYTKW-UHFFFAOYSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol?
The IUPAC name of 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol (CID 10888893) is 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol.
What is the SMILES notation for 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol?
The canonical SMILES for 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol is C=CC(C)C(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol?
The InChIKey is OERARDYJBYYTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-9-10(2)13(14,11(3,4)5)12(6,7)8/h9-10,14H,1H2,2-8H3.
What are the key properties of 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol?
3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol has a molecular weight of 198.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2,4-trimethylhex-5-en-3-ol is sourced from PubChem (CID 10888893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).