2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane

C23H44O5 — CID 151751572

IUPAC2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane
SMILESCCCCOC1(CCOC=C(C)C)CCCOC1(OCCCC)OCCCC
InChIInChI=1S/C23H44O5/c1-6-9-15-25-22(14-19-24-20-21(4)5)13-12-18-28-23(22,26-16-10-7-2)27-17-11-8-3/h20H,6-19H2,1-5H3
InChIKeyROQZLCQSIVBJHT-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.97
Rot. Bonds16

About 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane

2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane (PubChem CID 151751572) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane.

Molecular Properties

Compound Name2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane
PubChem CID151751572
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane
SMILESCCCCOC1(CCOC=C(C)C)CCCOC1(OCCCC)OCCCC
InChIInChI=1S/C23H44O5/c1-6-9-15-25-22(14-19-24-20-21(4)5)13-12-18-28-23(22,26-16-10-7-2)27-17-11-8-3/h20H,6-19H2,1-5H3
InChIKeyROQZLCQSIVBJHT-UHFFFAOYSA-N
XLogP5.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.97
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane?
The IUPAC name of 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane (CID 151751572) is 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane.
What is the SMILES notation for 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane?
The canonical SMILES for 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane is CCCCOC1(CCOC=C(C)C)CCCOC1(OCCCC)OCCCC.
What is the InChIKey of 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane?
The InChIKey is ROQZLCQSIVBJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-6-9-15-25-22(14-19-24-20-21(4)5)13-12-18-28-23(22,26-16-10-7-2)27-17-11-8-3/h20H,6-19H2,1-5H3.
What are the key properties of 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane?
2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane has a molecular weight of 400.60 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tributoxy-3-[2-(2-methylprop-1-enoxy)ethyl]oxane is sourced from PubChem (CID 151751572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).