4,4-dimethylhex-2-yne-1,1,1-triol

C8H14O3 — CID 175047371

IUPAC4,4-dimethylhex-2-yne-1,1,1-triol
SMILESCCC(C)(C)C#CC(O)(O)O
InChIInChI=1S/C8H14O3/c1-4-7(2,3)5-6-8(9,10)11/h9-11H,4H2,1-3H3
InChIKeyPZCIIPBMOQQIFN-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.06
Rot. Bonds1

About 4,4-dimethylhex-2-yne-1,1,1-triol

4,4-dimethylhex-2-yne-1,1,1-triol (PubChem CID 175047371) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4,4-dimethylhex-2-yne-1,1,1-triol.

Molecular Properties

Compound Name4,4-dimethylhex-2-yne-1,1,1-triol
PubChem CID175047371
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4,4-dimethylhex-2-yne-1,1,1-triol
SMILESCCC(C)(C)C#CC(O)(O)O
InChIInChI=1S/C8H14O3/c1-4-7(2,3)5-6-8(9,10)11/h9-11H,4H2,1-3H3
InChIKeyPZCIIPBMOQQIFN-UHFFFAOYSA-N
XLogP0.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhex-2-yne-1,1,1-triol?
The IUPAC name of 4,4-dimethylhex-2-yne-1,1,1-triol (CID 175047371) is 4,4-dimethylhex-2-yne-1,1,1-triol.
What is the SMILES notation for 4,4-dimethylhex-2-yne-1,1,1-triol?
The canonical SMILES for 4,4-dimethylhex-2-yne-1,1,1-triol is CCC(C)(C)C#CC(O)(O)O.
What is the InChIKey of 4,4-dimethylhex-2-yne-1,1,1-triol?
The InChIKey is PZCIIPBMOQQIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(2,3)5-6-8(9,10)11/h9-11H,4H2,1-3H3.
What are the key properties of 4,4-dimethylhex-2-yne-1,1,1-triol?
4,4-dimethylhex-2-yne-1,1,1-triol has a molecular weight of 158.20 g/mol, XLogP of 0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhex-2-yne-1,1,1-triol is sourced from PubChem (CID 175047371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).