3,4,4-trimethylhex-1-yn-3-ol

C9H16O — CID 18962694

IUPAC3,4,4-trimethylhex-1-yn-3-ol
SMILESC#CC(C)(O)C(C)(C)CC
InChIInChI=1S/C9H16O/c1-6-8(3,4)9(5,10)7-2/h2,10H,6H2,1,3-5H3
InChIKeyRWCZGBOIGPHLES-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.81
Rot. Bonds2

About 3,4,4-trimethylhex-1-yn-3-ol

3,4,4-trimethylhex-1-yn-3-ol (PubChem CID 18962694) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3,4,4-trimethylhex-1-yn-3-ol.

Molecular Properties

Compound Name3,4,4-trimethylhex-1-yn-3-ol
PubChem CID18962694
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3,4,4-trimethylhex-1-yn-3-ol
SMILESC#CC(C)(O)C(C)(C)CC
InChIInChI=1S/C9H16O/c1-6-8(3,4)9(5,10)7-2/h2,10H,6H2,1,3-5H3
InChIKeyRWCZGBOIGPHLES-UHFFFAOYSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.81
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

(3R)-3,4,4-trimethylpent-1-yn-3-ol
CID 6994055
3,4-dimethylhept-1-yne-3,4-diol
CID 102249500
2-aminobutan-2-ol;propane
CID 174346487
actinium;2-methylbut-3-yn-2-ol
CID 22980385
2-aminobutan-2-ol;N-methylmethanamine
CID 174452553
3-methyloct-7-yne-3,4-diol
CID 103448564
3-ethylpent-4-yne-1,3-diol
CID 59660057
3-ethyl-3-methylpent-4-yn-1-ol
CID 174674831
3,6,6-trimethylhept-4-yn-3-ol
CID 59856304
2-methylhex-5-yn-2-ol
CID 10996988
1-amino-3,3-dimethylpentane-2,2-diol
CID 87668093
3,3-dimethylbut-1-yne;pent-1-yne
CID 159623707

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylhex-1-yn-3-ol?
The IUPAC name of 3,4,4-trimethylhex-1-yn-3-ol (CID 18962694) is 3,4,4-trimethylhex-1-yn-3-ol.
What is the SMILES notation for 3,4,4-trimethylhex-1-yn-3-ol?
The canonical SMILES for 3,4,4-trimethylhex-1-yn-3-ol is C#CC(C)(O)C(C)(C)CC.
What is the InChIKey of 3,4,4-trimethylhex-1-yn-3-ol?
The InChIKey is RWCZGBOIGPHLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-6-8(3,4)9(5,10)7-2/h2,10H,6H2,1,3-5H3.
What are the key properties of 3,4,4-trimethylhex-1-yn-3-ol?
3,4,4-trimethylhex-1-yn-3-ol has a molecular weight of 140.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylhex-1-yn-3-ol is sourced from PubChem (CID 18962694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).