5-tert-butyloct-3-yne-2,5-diol

C12H22O2 — CID 86071809

IUPAC5-tert-butyloct-3-yne-2,5-diol
SMILESCCCC(O)(C#CC(C)O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-8-12(14,11(3,4)5)9-7-10(2)13/h10,13-14H,6,8H2,1-5H3
InChIKeyOHQLVYCERPSXSW-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.95
Rot. Bonds2

About 5-tert-butyloct-3-yne-2,5-diol

5-tert-butyloct-3-yne-2,5-diol (PubChem CID 86071809) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-tert-butyloct-3-yne-2,5-diol.

Molecular Properties

Compound Name5-tert-butyloct-3-yne-2,5-diol
PubChem CID86071809
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-tert-butyloct-3-yne-2,5-diol
SMILESCCCC(O)(C#CC(C)O)C(C)(C)C
InChIInChI=1S/C12H22O2/c1-6-8-12(14,11(3,4)5)9-7-10(2)13/h10,13-14H,6,8H2,1-5H3
InChIKeyOHQLVYCERPSXSW-UHFFFAOYSA-N
XLogP1.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-tert-butyloct-3-yne-2,5-diol?
The IUPAC name of 5-tert-butyloct-3-yne-2,5-diol (CID 86071809) is 5-tert-butyloct-3-yne-2,5-diol.
What is the SMILES notation for 5-tert-butyloct-3-yne-2,5-diol?
The canonical SMILES for 5-tert-butyloct-3-yne-2,5-diol is CCCC(O)(C#CC(C)O)C(C)(C)C.
What is the InChIKey of 5-tert-butyloct-3-yne-2,5-diol?
The InChIKey is OHQLVYCERPSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-8-12(14,11(3,4)5)9-7-10(2)13/h10,13-14H,6,8H2,1-5H3.
What are the key properties of 5-tert-butyloct-3-yne-2,5-diol?
5-tert-butyloct-3-yne-2,5-diol has a molecular weight of 198.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyloct-3-yne-2,5-diol is sourced from PubChem (CID 86071809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).