2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane

C17H26O5 — CID 135074960

IUPAC2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane
SMILESC#CCCO/C(=C/CO/C=C/COC)COC1CCCCO1
InChIInChI=1S/C17H26O5/c1-3-4-12-20-16(9-14-19-11-7-10-18-2)15-22-17-8-5-6-13-21-17/h1,7,9,11,17H,4-6,8,10,12-15H2,2H3/b11-7+,16-9+
InChIKeyZFTYSXCTLCTOIA-RVTOWZEQSA-N
MW310.39 g/mol
LogP2.63
Rot. Bonds11

About 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane

2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane (PubChem CID 135074960) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane
PubChem CID135074960
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane
SMILESC#CCCO/C(=C/CO/C=C/COC)COC1CCCCO1
InChIInChI=1S/C17H26O5/c1-3-4-12-20-16(9-14-19-11-7-10-18-2)15-22-17-8-5-6-13-21-17/h1,7,9,11,17H,4-6,8,10,12-15H2,2H3/b11-7+,16-9+
InChIKeyZFTYSXCTLCTOIA-RVTOWZEQSA-N
XLogP2.63
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane?
The IUPAC name of 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane (CID 135074960) is 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane is C#CCCO/C(=C/CO/C=C/COC)COC1CCCCO1.
What is the InChIKey of 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane?
The InChIKey is ZFTYSXCTLCTOIA-RVTOWZEQSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-4-12-20-16(9-14-19-11-7-10-18-2)15-22-17-8-5-6-13-21-17/h1,7,9,11,17H,4-6,8,10,12-15H2,2H3/b11-7+,16-9+.
What are the key properties of 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane?
2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane has a molecular weight of 310.39 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-but-3-ynoxy-4-[(E)-3-methoxyprop-1-enoxy]but-2-enoxy]oxane is sourced from PubChem (CID 135074960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).