2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane

C17H32O5 — CID 151496914

IUPAC2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane
SMILESCC=COCCCC1(OCC)CCCOC1(OCC)OCC
InChIInChI=1S/C17H32O5/c1-5-13-18-14-9-11-16(19-6-2)12-10-15-22-17(16,20-7-3)21-8-4/h5,13H,6-12,14-15H2,1-4H3
InChIKeyPPPMDJZJWVOLKL-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.63
Rot. Bonds11

About 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane

2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane (PubChem CID 151496914) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane.

Molecular Properties

Compound Name2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane
PubChem CID151496914
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane
SMILESCC=COCCCC1(OCC)CCCOC1(OCC)OCC
InChIInChI=1S/C17H32O5/c1-5-13-18-14-9-11-16(19-6-2)12-10-15-22-17(16,20-7-3)21-8-4/h5,13H,6-12,14-15H2,1-4H3
InChIKeyPPPMDJZJWVOLKL-UHFFFAOYSA-N
XLogP3.63
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.63
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': '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-triethoxy-3-(3-prop-1-enoxypropyl)oxane?
The IUPAC name of 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane (CID 151496914) is 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane.
What is the SMILES notation for 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane?
The canonical SMILES for 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane is CC=COCCCC1(OCC)CCCOC1(OCC)OCC.
What is the InChIKey of 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane?
The InChIKey is PPPMDJZJWVOLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-5-13-18-14-9-11-16(19-6-2)12-10-15-22-17(16,20-7-3)21-8-4/h5,13H,6-12,14-15H2,1-4H3.
What are the key properties of 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane?
2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane has a molecular weight of 316.44 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-triethoxy-3-(3-prop-1-enoxypropyl)oxane is sourced from PubChem (CID 151496914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).