2,2,5-trimethylhex-3-yn-1-ol

C9H16O — CID 176628997

IUPAC2,2,5-trimethylhex-3-yn-1-ol
SMILESCC(C)C#CC(C)(C)CO
InChIInChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7-10/h8,10H,7H2,1-4H3
InChIKeyRDISKBYNTOAKAI-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.66
Rot. Bonds1

About 2,2,5-trimethylhex-3-yn-1-ol

2,2,5-trimethylhex-3-yn-1-ol (PubChem CID 176628997) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2,2,5-trimethylhex-3-yn-1-ol.

Molecular Properties

Compound Name2,2,5-trimethylhex-3-yn-1-ol
PubChem CID176628997
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2,2,5-trimethylhex-3-yn-1-ol
SMILESCC(C)C#CC(C)(C)CO
InChIInChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7-10/h8,10H,7H2,1-4H3
InChIKeyRDISKBYNTOAKAI-UHFFFAOYSA-N
XLogP1.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.66
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

5-methoxy-2,2-dimethyldec-3-yne-1,9-diol
CID 73333009
2,5-dimethylhex-3-yn-2-ol;4-methylpent-2-yn-1-ol
CID 157228272
(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate
CID 11402618
3-ethyl-2,6-dimethylhept-4-yn-3-ol
CID 88969686
2,5-dimethylhex-3-yn-2-ol;1-methoxy-4-methylpent-2-yne;4-methylpent-2-yn-1-ol
CID 158320371
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]hex-3-yne
CID 140767581
2,5-dimethylhex-3-yn-1-ol
CID 176598862
2,2-dimethylbutane-1,3-diol;methane
CID 158054850
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
5-(3-methylbut-1-ynyl)nona-1,8-dien-5-ol
CID 10774684
2,3-dimethyl-2-(trifluoromethyl)butan-1-ol
CID 134604983

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylhex-3-yn-1-ol?
The IUPAC name of 2,2,5-trimethylhex-3-yn-1-ol (CID 176628997) is 2,2,5-trimethylhex-3-yn-1-ol.
What is the SMILES notation for 2,2,5-trimethylhex-3-yn-1-ol?
The canonical SMILES for 2,2,5-trimethylhex-3-yn-1-ol is CC(C)C#CC(C)(C)CO.
What is the InChIKey of 2,2,5-trimethylhex-3-yn-1-ol?
The InChIKey is RDISKBYNTOAKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7-10/h8,10H,7H2,1-4H3.
What are the key properties of 2,2,5-trimethylhex-3-yn-1-ol?
2,2,5-trimethylhex-3-yn-1-ol has a molecular weight of 140.23 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylhex-3-yn-1-ol is sourced from PubChem (CID 176628997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).