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

C24H46O5 — CID 150903948

IUPAC3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane
SMILESCCC=COCCCC1(OCCCC)CCCOC1(OCCCC)OCCCC
InChIInChI=1S/C24H46O5/c1-5-9-17-25-18-13-15-23(26-19-10-6-2)16-14-22-29-24(23,27-20-11-7-3)28-21-12-8-4/h9,17H,5-8,10-16,18-22H2,1-4H3
InChIKeyLAOVPZGABQBJSR-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.36
Rot. Bonds18

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

3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane (PubChem CID 150903948) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane.

Molecular Properties

Compound Name3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane
PubChem CID150903948
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane
SMILESCCC=COCCCC1(OCCCC)CCCOC1(OCCCC)OCCCC
InChIInChI=1S/C24H46O5/c1-5-9-17-25-18-13-15-23(26-19-10-6-2)16-14-22-29-24(23,27-20-11-7-3)28-21-12-8-4/h9,17H,5-8,10-16,18-22H2,1-4H3
InChIKeyLAOVPZGABQBJSR-UHFFFAOYSA-N
XLogP6.36
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.36
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-tributoxyoxane?
The IUPAC name of 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane (CID 150903948) is 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane.
What is the SMILES notation for 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane?
The canonical SMILES for 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane is CCC=COCCCC1(OCCCC)CCCOC1(OCCCC)OCCCC.
What is the InChIKey of 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane?
The InChIKey is LAOVPZGABQBJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-5-9-17-25-18-13-15-23(26-19-10-6-2)16-14-22-29-24(23,27-20-11-7-3)28-21-12-8-4/h9,17H,5-8,10-16,18-22H2,1-4H3.
What are the key properties of 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane?
3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane has a molecular weight of 414.63 g/mol, XLogP of 6.36, 18 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-tributoxyoxane is sourced from PubChem (CID 150903948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).