2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane

C14H22O3 — CID 11499656

IUPAC2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane
SMILESC#CC(C)(C)OC/C=C\COC1CCCCO1
InChIInChI=1S/C14H22O3/c1-4-14(2,3)17-12-8-7-11-16-13-9-5-6-10-15-13/h1,7-8,13H,5-6,9-12H2,2-3H3/b8-7-
InChIKeyKXPUSPDLXRPKES-FPLPWBNLSA-N
MW238.33 g/mol
LogP2.51
Rot. Bonds6

About 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane

2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane (PubChem CID 11499656) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane
PubChem CID11499656
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane
SMILESC#CC(C)(C)OC/C=C\COC1CCCCO1
InChIInChI=1S/C14H22O3/c1-4-14(2,3)17-12-8-7-11-16-13-9-5-6-10-15-13/h1,7-8,13H,5-6,9-12H2,2-3H3/b8-7-
InChIKeyKXPUSPDLXRPKES-FPLPWBNLSA-N
XLogP2.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane?
The IUPAC name of 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane (CID 11499656) is 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane.
What is the SMILES notation for 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane?
The canonical SMILES for 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane is C#CC(C)(C)OC/C=C\COC1CCCCO1.
What is the InChIKey of 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane?
The InChIKey is KXPUSPDLXRPKES-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-14(2,3)17-12-8-7-11-16-13-9-5-6-10-15-13/h1,7-8,13H,5-6,9-12H2,2-3H3/b8-7-.
What are the key properties of 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane?
2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane has a molecular weight of 238.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(2-methylbut-3-yn-2-yloxy)but-2-enoxy]oxane is sourced from PubChem (CID 11499656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).