3,3-dimethylhex-5-yn-1-ol

C8H14O — CID 58124842

IUPAC3,3-dimethylhex-5-yn-1-ol
SMILESC#CCC(C)(C)CCO
InChIInChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h1,9H,5-7H2,2-3H3
InChIKeyVXRSQPJKDXXIAA-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.42
Rot. Bonds3

About 3,3-dimethylhex-5-yn-1-ol

3,3-dimethylhex-5-yn-1-ol (PubChem CID 58124842) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3,3-dimethylhex-5-yn-1-ol.

Molecular Properties

Compound Name3,3-dimethylhex-5-yn-1-ol
PubChem CID58124842
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3,3-dimethylhex-5-yn-1-ol
SMILESC#CCC(C)(C)CCO
InChIInChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h1,9H,5-7H2,2-3H3
InChIKeyVXRSQPJKDXXIAA-UHFFFAOYSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,3-dimethylhex-5-yn-1-ol?
The IUPAC name of 3,3-dimethylhex-5-yn-1-ol (CID 58124842) is 3,3-dimethylhex-5-yn-1-ol.
What is the SMILES notation for 3,3-dimethylhex-5-yn-1-ol?
The canonical SMILES for 3,3-dimethylhex-5-yn-1-ol is C#CCC(C)(C)CCO.
What is the InChIKey of 3,3-dimethylhex-5-yn-1-ol?
The InChIKey is VXRSQPJKDXXIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h1,9H,5-7H2,2-3H3.
What are the key properties of 3,3-dimethylhex-5-yn-1-ol?
3,3-dimethylhex-5-yn-1-ol has a molecular weight of 126.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-5-yn-1-ol is sourced from PubChem (CID 58124842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).