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

C8H14O — CID 18544814

IUPAC3,3-dimethylhex-1-yn-1-ol
SMILESCCCC(C)(C)C#CO
InChIInChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h9H,4-5H2,1-3H3
InChIKeySYKRBVSTAKEWLO-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.15
Rot. Bonds2

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

3,3-dimethylhex-1-yn-1-ol (PubChem CID 18544814) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3,3-dimethylhex-1-yn-1-ol.

Molecular Properties

Compound Name3,3-dimethylhex-1-yn-1-ol
PubChem CID18544814
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3,3-dimethylhex-1-yn-1-ol
SMILESCCCC(C)(C)C#CO
InChIInChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h9H,4-5H2,1-3H3
InChIKeySYKRBVSTAKEWLO-UHFFFAOYSA-N
XLogP2.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.15
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-1-yn-1-ol?
The IUPAC name of 3,3-dimethylhex-1-yn-1-ol (CID 18544814) is 3,3-dimethylhex-1-yn-1-ol.
What is the SMILES notation for 3,3-dimethylhex-1-yn-1-ol?
The canonical SMILES for 3,3-dimethylhex-1-yn-1-ol is CCCC(C)(C)C#CO.
What is the InChIKey of 3,3-dimethylhex-1-yn-1-ol?
The InChIKey is SYKRBVSTAKEWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h9H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethylhex-1-yn-1-ol?
3,3-dimethylhex-1-yn-1-ol has a molecular weight of 126.20 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-1-yn-1-ol is sourced from PubChem (CID 18544814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).