3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane

C18H34O5 — CID 151066748

IUPAC3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane
SMILESCCC=COCCCC1(OCC)CCCOC1(OCC)OCC
InChIInChI=1S/C18H34O5/c1-5-9-14-19-15-10-12-17(20-6-2)13-11-16-23-18(17,21-7-3)22-8-4/h9,14H,5-8,10-13,15-16H2,1-4H3
InChIKeyMHHBWERIUKBFTM-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.02
Rot. Bonds12

About 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane

3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane (PubChem CID 151066748) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane.

Molecular Properties

Compound Name3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane
PubChem CID151066748
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane
SMILESCCC=COCCCC1(OCC)CCCOC1(OCC)OCC
InChIInChI=1S/C18H34O5/c1-5-9-14-19-15-10-12-17(20-6-2)13-11-16-23-18(17,21-7-3)22-8-4/h9,14H,5-8,10-13,15-16H2,1-4H3
InChIKeyMHHBWERIUKBFTM-UHFFFAOYSA-N
XLogP4.02
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.02
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 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane?
The IUPAC name of 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane (CID 151066748) is 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane.
What is the SMILES notation for 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane?
The canonical SMILES for 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane is CCC=COCCCC1(OCC)CCCOC1(OCC)OCC.
What is the InChIKey of 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane?
The InChIKey is MHHBWERIUKBFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-9-14-19-15-10-12-17(20-6-2)13-11-16-23-18(17,21-7-3)22-8-4/h9,14H,5-8,10-13,15-16H2,1-4H3.
What are the key properties of 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane?
3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane has a molecular weight of 330.47 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane is sourced from PubChem (CID 151066748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).