4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne

C12H20O2 — CID 139255407

IUPAC4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne
SMILESC#CCC(C=C(C)C)OC(C)OCC
InChIInChI=1S/C12H20O2/c1-6-8-12(9-10(3)4)14-11(5)13-7-2/h1,9,11-12H,7-8H2,2-5H3
InChIKeyNZMSSBULIGTUEF-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.74
Rot. Bonds6

About 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne

4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne (PubChem CID 139255407) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne.

Molecular Properties

Compound Name4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne
PubChem CID139255407
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne
SMILESC#CCC(C=C(C)C)OC(C)OCC
InChIInChI=1S/C12H20O2/c1-6-8-12(9-10(3)4)14-11(5)13-7-2/h1,9,11-12H,7-8H2,2-5H3
InChIKeyNZMSSBULIGTUEF-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne?
The IUPAC name of 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne (CID 139255407) is 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne.
What is the SMILES notation for 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne?
The canonical SMILES for 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne is C#CCC(C=C(C)C)OC(C)OCC.
What is the InChIKey of 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne?
The InChIKey is NZMSSBULIGTUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-8-12(9-10(3)4)14-11(5)13-7-2/h1,9,11-12H,7-8H2,2-5H3.
What are the key properties of 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne?
4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne has a molecular weight of 196.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethoxy)-6-methylhept-5-en-1-yne is sourced from PubChem (CID 139255407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).