1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane

C22H40O9 — CID 10003795

IUPAC1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane
SMILESC=CCOCC1COCCOC2(C)COCCOCC(C)(COCCOC2)OCCO1
InChIInChI=1S/C22H40O9/c1-4-5-23-14-20-15-24-10-12-30-21(2)16-25-6-8-27-18-22(3,31-13-11-29-20)19-28-9-7-26-17-21/h4,20H,1,5-19H2,2-3H3
InChIKeyCVIYQPIQMZWWGP-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.24
Rot. Bonds4

About 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane

1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane (PubChem CID 10003795) has the molecular formula C22H40O9 and a molecular weight of 448.55 g/mol. Its IUPAC name is 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane.

Molecular Properties

Compound Name1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane
PubChem CID10003795
Molecular FormulaC22H40O9
Molecular Weight448.55 g/mol
Exact Mass448.27
IUPAC Name1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane
SMILESC=CCOCC1COCCOC2(C)COCCOCC(C)(COCCOC2)OCCO1
InChIInChI=1S/C22H40O9/c1-4-5-23-14-20-15-24-10-12-30-21(2)16-25-6-8-27-18-22(3,31-13-11-29-20)19-28-9-7-26-17-21/h4,20H,1,5-19H2,2-3H3
InChIKeyCVIYQPIQMZWWGP-UHFFFAOYSA-N
XLogP1.24
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Allyloxymethyl)-18-crown 6-Ether
CID 13070592
3,4-Di(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)butene
CID 18327886
12-Methyl-12-[2-(2-prop-2-enoxyethoxy)ethoxymethyl]-1,4,7,10-tetraoxacyclotridecane
CID 10067212
1,12-Dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23,26,29-decaoxabicyclo[10.9.9]triacontane
CID 21782160
2-((2-Propen-1-yloxy)methyl)-1,4,7,10,13,16,19-heptaoxacycloheneicosane
CID 21811785
2-[1,3-Bis(prop-2-enoxy)propan-2-yloxy]-1,3-bis(prop-2-enoxy)propane
CID 10734910
1-[2,3-Bis(prop-2-enoxy)propoxy]-2,3-bis(prop-2-enoxy)propane
CID 11336359
2-(2-Methoxy-3-prop-2-enoxypropoxy)-2-methylpropane
CID 15107751
3-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ene
CID 18464063
1,3-Bis(2-prop-2-enoxyethoxy)-2,2-bis(2-prop-2-enoxyethoxymethyl)propane
CID 20660355
1-Prop-2-enoxy-2-[2-[2-(2-prop-2-enoxypropoxy)propoxy]propoxy]propane
CID 22421290
1-Methoxy-2-(1-methoxy-3-prop-2-enoxypropan-2-yl)oxy-3-prop-2-enoxypropane
CID 22498090

Frequently Asked Questions

What is the IUPAC name of 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane?
The IUPAC name of 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane (CID 10003795) is 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane.
What is the SMILES notation for 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane?
The canonical SMILES for 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane is C=CCOCC1COCCOC2(C)COCCOCC(C)(COCCOC2)OCCO1.
What is the InChIKey of 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane?
The InChIKey is CVIYQPIQMZWWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O9/c1-4-5-23-14-20-15-24-10-12-30-21(2)16-25-6-8-27-18-22(3,31-13-11-29-20)19-28-9-7-26-17-21/h4,20H,1,5-19H2,2-3H3.
What are the key properties of 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane?
1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane has a molecular weight of 448.55 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethyl-6-(prop-2-enoxymethyl)-2,5,8,11,14,17,20,23-octaoxabicyclo[10.6.6]tetracosane is sourced from PubChem (CID 10003795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).