3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne

C10H16O2 — CID 11105756

IUPAC3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne
SMILESC#CC(C)(C=C)OC(C)OCC
InChIInChI=1S/C10H16O2/c1-6-10(5,7-2)12-9(4)11-8-3/h1,7,9H,2,8H2,3-5H3
InChIKeyNSVFPEGYFRAXRT-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.96
Rot. Bonds5

About 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne

3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne (PubChem CID 11105756) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne.

Molecular Properties

Compound Name3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne
PubChem CID11105756
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne
SMILESC#CC(C)(C=C)OC(C)OCC
InChIInChI=1S/C10H16O2/c1-6-10(5,7-2)12-9(4)11-8-3/h1,7,9H,2,8H2,3-5H3
InChIKeyNSVFPEGYFRAXRT-UHFFFAOYSA-N
XLogP1.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.96
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 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne?
The IUPAC name of 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne (CID 11105756) is 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne.
What is the SMILES notation for 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne?
The canonical SMILES for 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne is C#CC(C)(C=C)OC(C)OCC.
What is the InChIKey of 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne?
The InChIKey is NSVFPEGYFRAXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-10(5,7-2)12-9(4)11-8-3/h1,7,9H,2,8H2,3-5H3.
What are the key properties of 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne?
3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne has a molecular weight of 168.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethoxy)-3-methylpent-1-en-4-yne is sourced from PubChem (CID 11105756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).