5,5-dimethyl-1-propoxyhex-3-yne

C11H20O — CID 123574561

IUPAC5,5-dimethyl-1-propoxyhex-3-yne
SMILESCCCOCCC#CC(C)(C)C
InChIInChI=1S/C11H20O/c1-5-9-12-10-7-6-8-11(2,3)4/h5,7,9-10H2,1-4H3
InChIKeyXMKKVNDSDYMNHO-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.85
Rot. Bonds4

About 5,5-dimethyl-1-propoxyhex-3-yne

5,5-dimethyl-1-propoxyhex-3-yne (PubChem CID 123574561) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 5,5-dimethyl-1-propoxyhex-3-yne.

Molecular Properties

Compound Name5,5-dimethyl-1-propoxyhex-3-yne
PubChem CID123574561
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name5,5-dimethyl-1-propoxyhex-3-yne
SMILESCCCOCCC#CC(C)(C)C
InChIInChI=1S/C11H20O/c1-5-9-12-10-7-6-8-11(2,3)4/h5,7,9-10H2,1-4H3
InChIKeyXMKKVNDSDYMNHO-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-propoxyhex-3-yne?
The IUPAC name of 5,5-dimethyl-1-propoxyhex-3-yne (CID 123574561) is 5,5-dimethyl-1-propoxyhex-3-yne.
What is the SMILES notation for 5,5-dimethyl-1-propoxyhex-3-yne?
The canonical SMILES for 5,5-dimethyl-1-propoxyhex-3-yne is CCCOCCC#CC(C)(C)C.
What is the InChIKey of 5,5-dimethyl-1-propoxyhex-3-yne?
The InChIKey is XMKKVNDSDYMNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-5-9-12-10-7-6-8-11(2,3)4/h5,7,9-10H2,1-4H3.
What are the key properties of 5,5-dimethyl-1-propoxyhex-3-yne?
5,5-dimethyl-1-propoxyhex-3-yne has a molecular weight of 168.28 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-propoxyhex-3-yne is sourced from PubChem (CID 123574561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).