2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol

C10H18O2 — CID 20758239

IUPAC2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol
SMILESC#CC(C)(CC(C)C)OCCO
InChIInChI=1S/C10H18O2/c1-5-10(4,8-9(2)3)12-7-6-11/h1,9,11H,6-8H2,2-4H3
InChIKeyPCOMBVVTDXRZEP-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.43
Rot. Bonds5

About 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol

2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol (PubChem CID 20758239) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol.

Molecular Properties

Compound Name2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol
PubChem CID20758239
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol
SMILESC#CC(C)(CC(C)C)OCCO
InChIInChI=1S/C10H18O2/c1-5-10(4,8-9(2)3)12-7-6-11/h1,9,11H,6-8H2,2-4H3
InChIKeyPCOMBVVTDXRZEP-UHFFFAOYSA-N
XLogP1.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol?
The IUPAC name of 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol (CID 20758239) is 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol.
What is the SMILES notation for 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol?
The canonical SMILES for 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol is C#CC(C)(CC(C)C)OCCO.
What is the InChIKey of 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol?
The InChIKey is PCOMBVVTDXRZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-10(4,8-9(2)3)12-7-6-11/h1,9,11H,6-8H2,2-4H3.
What are the key properties of 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol?
2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol has a molecular weight of 170.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylhex-1-yn-3-yloxy)ethanol is sourced from PubChem (CID 20758239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).