6,6-diethoxy-2-methylhex-4-yn-3-ol

C11H20O3 — CID 13066061

IUPAC6,6-diethoxy-2-methylhex-4-yn-3-ol
SMILESCCOC(C#CC(O)C(C)C)OCC
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-7-10(12)9(3)4/h9-12H,5-6H2,1-4H3
InChIKeyTUVBTXGXFNNMEH-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.41
Rot. Bonds5

About 6,6-diethoxy-2-methylhex-4-yn-3-ol

6,6-diethoxy-2-methylhex-4-yn-3-ol (PubChem CID 13066061) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 6,6-diethoxy-2-methylhex-4-yn-3-ol.

Molecular Properties

Compound Name6,6-diethoxy-2-methylhex-4-yn-3-ol
PubChem CID13066061
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name6,6-diethoxy-2-methylhex-4-yn-3-ol
SMILESCCOC(C#CC(O)C(C)C)OCC
InChIInChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-7-10(12)9(3)4/h9-12H,5-6H2,1-4H3
InChIKeyTUVBTXGXFNNMEH-UHFFFAOYSA-N
XLogP1.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethoxy-2-methylhex-4-yn-3-ol?
The IUPAC name of 6,6-diethoxy-2-methylhex-4-yn-3-ol (CID 13066061) is 6,6-diethoxy-2-methylhex-4-yn-3-ol.
What is the SMILES notation for 6,6-diethoxy-2-methylhex-4-yn-3-ol?
The canonical SMILES for 6,6-diethoxy-2-methylhex-4-yn-3-ol is CCOC(C#CC(O)C(C)C)OCC.
What is the InChIKey of 6,6-diethoxy-2-methylhex-4-yn-3-ol?
The InChIKey is TUVBTXGXFNNMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-13-11(14-6-2)8-7-10(12)9(3)4/h9-12H,5-6H2,1-4H3.
What are the key properties of 6,6-diethoxy-2-methylhex-4-yn-3-ol?
6,6-diethoxy-2-methylhex-4-yn-3-ol has a molecular weight of 200.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethoxy-2-methylhex-4-yn-3-ol is sourced from PubChem (CID 13066061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).