2,3-dimethylpent-4-yne-2,3-diol

C7H12O2 — CID 18000629

IUPAC2,3-dimethylpent-4-yne-2,3-diol
SMILESC#CC(C)(O)C(C)(C)O
InChIInChI=1S/C7H12O2/c1-5-7(4,9)6(2,3)8/h1,8-9H,2-4H3
InChIKeyDNGHNLPQAQCIRR-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.14
Rot. Bonds1

About 2,3-dimethylpent-4-yne-2,3-diol

2,3-dimethylpent-4-yne-2,3-diol (PubChem CID 18000629) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2,3-dimethylpent-4-yne-2,3-diol.

Molecular Properties

Compound Name2,3-dimethylpent-4-yne-2,3-diol
PubChem CID18000629
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2,3-dimethylpent-4-yne-2,3-diol
SMILESC#CC(C)(O)C(C)(C)O
InChIInChI=1S/C7H12O2/c1-5-7(4,9)6(2,3)8/h1,8-9H,2-4H3
InChIKeyDNGHNLPQAQCIRR-UHFFFAOYSA-N
XLogP0.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.14
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 2,3-dimethylpent-4-yne-2,3-diol?
The IUPAC name of 2,3-dimethylpent-4-yne-2,3-diol (CID 18000629) is 2,3-dimethylpent-4-yne-2,3-diol.
What is the SMILES notation for 2,3-dimethylpent-4-yne-2,3-diol?
The canonical SMILES for 2,3-dimethylpent-4-yne-2,3-diol is C#CC(C)(O)C(C)(C)O.
What is the InChIKey of 2,3-dimethylpent-4-yne-2,3-diol?
The InChIKey is DNGHNLPQAQCIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5-7(4,9)6(2,3)8/h1,8-9H,2-4H3.
What are the key properties of 2,3-dimethylpent-4-yne-2,3-diol?
2,3-dimethylpent-4-yne-2,3-diol has a molecular weight of 128.17 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpent-4-yne-2,3-diol is sourced from PubChem (CID 18000629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).