5,5-dimethylhex-2-yn-1-ol

C8H14O — CID 21284627

IUPAC5,5-dimethylhex-2-yn-1-ol
SMILESCC(C)(C)CC#CCO
InChIInChI=1S/C8H14O/c1-8(2,3)6-4-5-7-9/h9H,6-7H2,1-3H3
InChIKeySBBSRHCEFIPXFJ-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.42
Rot. Bonds

About 5,5-dimethylhex-2-yn-1-ol

5,5-dimethylhex-2-yn-1-ol (PubChem CID 21284627) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 5,5-dimethylhex-2-yn-1-ol.

Molecular Properties

Compound Name5,5-dimethylhex-2-yn-1-ol
PubChem CID21284627
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name5,5-dimethylhex-2-yn-1-ol
SMILESCC(C)(C)CC#CCO
InChIInChI=1S/C8H14O/c1-8(2,3)6-4-5-7-9/h9H,6-7H2,1-3H3
InChIKeySBBSRHCEFIPXFJ-UHFFFAOYSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
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 5,5-dimethylhex-2-yn-1-ol?
The IUPAC name of 5,5-dimethylhex-2-yn-1-ol (CID 21284627) is 5,5-dimethylhex-2-yn-1-ol.
What is the SMILES notation for 5,5-dimethylhex-2-yn-1-ol?
The canonical SMILES for 5,5-dimethylhex-2-yn-1-ol is CC(C)(C)CC#CCO.
What is the InChIKey of 5,5-dimethylhex-2-yn-1-ol?
The InChIKey is SBBSRHCEFIPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-8(2,3)6-4-5-7-9/h9H,6-7H2,1-3H3.
What are the key properties of 5,5-dimethylhex-2-yn-1-ol?
5,5-dimethylhex-2-yn-1-ol has a molecular weight of 126.20 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhex-2-yn-1-ol is sourced from PubChem (CID 21284627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).