2,5-dimethylhex-3-yne-2,5-diol

C8H14O2 — CID 8883

IUPAC2,5-dimethylhex-3-yne-2,5-diol
SMILESCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
InChIKeyIHJUECRFYCQBMW-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.53
Rot. Bonds

About 2,5-dimethylhex-3-yne-2,5-diol

2,5-dimethylhex-3-yne-2,5-diol (PubChem CID 8883) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yne-2,5-diol.

Molecular Properties

Compound Name2,5-dimethylhex-3-yne-2,5-diol
PubChem CID8883
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2,5-dimethylhex-3-yne-2,5-diol
SMILESCC(C)(O)C#CC(C)(C)O
InChIInChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
InChIKeyIHJUECRFYCQBMW-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.53
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

2-Methyl-3-butyn-2-ol
CID 8258
3,6-Dimethyl-4-octyne-3,6-diol
CID 6546
2,7-Dimethylocta-3,5-diyne-2,7-diol
CID 80036
2-Methyl-3-hexyn-2-ol
CID 4066093
3,8-Dimethyl-4,6-decadiyne-3,8-diol
CID 138787
3-Pentyn-2-ol, 3-methyl-
CID 136375
2,5-Dihydroperoxy-2,5-dimethylhex-3-yne
CID 137961
2-Methyloct-3-yn-2-ol
CID 10606826
2,5,5-Trimethyl-3-hexyn-2-ol
CID 274464
3-Heptyn-2-ol, 2-methyl-
CID 566135
3,5-Hexadiyn-2-ol, 2-methyl-
CID 11228772
2-Methyl-3,5-decadiyn-2-ol
CID 10535024

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-yne-2,5-diol?
The IUPAC name of 2,5-dimethylhex-3-yne-2,5-diol (CID 8883) is 2,5-dimethylhex-3-yne-2,5-diol.
What is the SMILES notation for 2,5-dimethylhex-3-yne-2,5-diol?
The canonical SMILES for 2,5-dimethylhex-3-yne-2,5-diol is CC(C)(O)C#CC(C)(C)O.
What is the InChIKey of 2,5-dimethylhex-3-yne-2,5-diol?
The InChIKey is IHJUECRFYCQBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3.
What are the key properties of 2,5-dimethylhex-3-yne-2,5-diol?
2,5-dimethylhex-3-yne-2,5-diol has a molecular weight of 142.20 g/mol, XLogP of 0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yne-2,5-diol is sourced from PubChem (CID 8883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).