(3S)-2,2-dimethylhex-5-yn-3-ol

C8H14O — CID 54058176

IUPAC(3S)-2,2-dimethylhex-5-yn-3-ol
SMILESC#CC[C@H](O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h1,7,9H,6H2,2-4H3/t7-/m0/s1
InChIKeyLXTKFMYMEUWRJA-ZETCQYMHSA-N
MW126.20 g/mol
LogP1.42
Rot. Bonds1

About (3S)-2,2-dimethylhex-5-yn-3-ol

(3S)-2,2-dimethylhex-5-yn-3-ol (PubChem CID 54058176) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (3S)-2,2-dimethylhex-5-yn-3-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethylhex-5-yn-3-ol
PubChem CID54058176
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(3S)-2,2-dimethylhex-5-yn-3-ol
SMILESC#CC[C@H](O)C(C)(C)C
InChIInChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h1,7,9H,6H2,2-4H3/t7-/m0/s1
InChIKeyLXTKFMYMEUWRJA-ZETCQYMHSA-N
XLogP1.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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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Related Compounds

4,4-Dimethylpent-1-yn-3-ol
CID 4914498
2,2-Dimethylhex-5-yn-1-ol
CID 54751861
2-Methylhex-5-yn-3-ol
CID 11018827
(3R)-2,2-dimethylhex-5-yn-3-ol
CID 11434950
(3R)-2,2-dimethylhex-4-yn-3-ol
CID 13287689
(4S)-6-methylhept-1-yn-4-ol
CID 88753418
2-Methyl-5-hexyn-3-ol
CID 11789160
2,2-Dimethyl-5-hexyn-3-ol
CID 11804766
4,4-Dimethylhex-5-yn-1-ol
CID 10582789
2,2,6,6-Tetramethylhept-4-yn-3-ol
CID 12474709
(3R)-2,2-Dimethylnon-4-yn-3-ol
CID 13213900
(3S)-2,2-dimethylnon-4-yn-3-ol
CID 13213901

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethylhex-5-yn-3-ol?
The IUPAC name of (3S)-2,2-dimethylhex-5-yn-3-ol (CID 54058176) is (3S)-2,2-dimethylhex-5-yn-3-ol.
What is the SMILES notation for (3S)-2,2-dimethylhex-5-yn-3-ol?
The canonical SMILES for (3S)-2,2-dimethylhex-5-yn-3-ol is C#CC[C@H](O)C(C)(C)C.
What is the InChIKey of (3S)-2,2-dimethylhex-5-yn-3-ol?
The InChIKey is LXTKFMYMEUWRJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O/c1-5-6-7(9)8(2,3)4/h1,7,9H,6H2,2-4H3/t7-/m0/s1.
What are the key properties of (3S)-2,2-dimethylhex-5-yn-3-ol?
(3S)-2,2-dimethylhex-5-yn-3-ol has a molecular weight of 126.20 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethylhex-5-yn-3-ol is sourced from PubChem (CID 54058176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).