2,3,3,7-tetramethyloct-4-yne-2,7-diol

C12H22O2 — CID 134975639

IUPAC2,3,3,7-tetramethyloct-4-yne-2,7-diol
SMILESCC(C)(O)CC#CC(C)(C)C(C)(C)O
InChIInChI=1S/C12H22O2/c1-10(2,12(5,6)14)8-7-9-11(3,4)13/h13-14H,9H2,1-6H3
InChIKeyLBIZBTCFXSYFKI-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.95
Rot. Bonds2

About 2,3,3,7-tetramethyloct-4-yne-2,7-diol

2,3,3,7-tetramethyloct-4-yne-2,7-diol (PubChem CID 134975639) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,3,3,7-tetramethyloct-4-yne-2,7-diol.

Molecular Properties

Compound Name2,3,3,7-tetramethyloct-4-yne-2,7-diol
PubChem CID134975639
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,3,3,7-tetramethyloct-4-yne-2,7-diol
SMILESCC(C)(O)CC#CC(C)(C)C(C)(C)O
InChIInChI=1S/C12H22O2/c1-10(2,12(5,6)14)8-7-9-11(3,4)13/h13-14H,9H2,1-6H3
InChIKeyLBIZBTCFXSYFKI-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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Related Compounds

3,6-Dimethyl-4-octyne-3,6-diol
CID 6546
3,8-Dimethyl-4,6-decadiyne-3,8-diol
CID 138787
3,4,4-Trimethyl-1-pentyn-3-ol
CID 136777
2,3,6,7-Tetramethyloct-4-yne-3,6-diol
CID 225152
2,3,3,6,6,7-Hexamethyloct-4-yne-2,7-diol
CID 15438228
2,2,3-Trimethylhex-4-yn-3-ol
CID 13268670
4-Octyne-3,6-diol, 2,2,3,6,7,7-hexamethyl-
CID 2966229
5,6,6-Trimethyl-hept-3-yne-2,5-diol
CID 538571
3-Tert-butyl-2,2-dimethylnon-5-in-3-ol
CID 20688053
(r)-(-)-Methyl-t-butylethynylcarbinol
CID 6994055
1-Ethoxy-3,4,4-trimethylpent-1-yn-3-ol
CID 13640663
3,6-Ditert-butylocta-1,4,7-triyne-3,6-diol
CID 85572139

Frequently Asked Questions

What is the IUPAC name of 2,3,3,7-tetramethyloct-4-yne-2,7-diol?
The IUPAC name of 2,3,3,7-tetramethyloct-4-yne-2,7-diol (CID 134975639) is 2,3,3,7-tetramethyloct-4-yne-2,7-diol.
What is the SMILES notation for 2,3,3,7-tetramethyloct-4-yne-2,7-diol?
The canonical SMILES for 2,3,3,7-tetramethyloct-4-yne-2,7-diol is CC(C)(O)CC#CC(C)(C)C(C)(C)O.
What is the InChIKey of 2,3,3,7-tetramethyloct-4-yne-2,7-diol?
The InChIKey is LBIZBTCFXSYFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2,12(5,6)14)8-7-9-11(3,4)13/h13-14H,9H2,1-6H3.
What are the key properties of 2,3,3,7-tetramethyloct-4-yne-2,7-diol?
2,3,3,7-tetramethyloct-4-yne-2,7-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 2,3,3,7-tetramethyloct-4-yne-2,7-diol is sourced from PubChem (CID 134975639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).