2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane

C13H29O6P — CID 122676916

IUPAC2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane
SMILESCCCOP1(OC)(OCCCCOC)OCCCCO1
InChIInChI=1S/C13H29O6P/c1-4-9-16-20(15-3,17-11-6-5-10-14-2)18-12-7-8-13-19-20/h4-13H2,1-3H3
InChIKeyYRAAWYNHSCZMHL-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.46
Rot. Bonds10

About 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane

2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane (PubChem CID 122676916) has the molecular formula C13H29O6P and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane.

Molecular Properties

Compound Name2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane
PubChem CID122676916
Molecular FormulaC13H29O6P
Molecular Weight312.34 g/mol
Exact Mass312.17
IUPAC Name2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane
SMILESCCCOP1(OC)(OCCCCOC)OCCCCO1
InChIInChI=1S/C13H29O6P/c1-4-9-16-20(15-3,17-11-6-5-10-14-2)18-12-7-8-13-19-20/h4-13H2,1-3H3
InChIKeyYRAAWYNHSCZMHL-UHFFFAOYSA-N
XLogP3.46
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methoxypentane;oxolane
CID 160798368
1-methoxyhexacosane
CID 20780514
1-methoxypentane;1,3-oxathiolane
CID 171083550
azane;1-methoxydodecane
CID 174553670
1-butoxy-4-methoxybutane
CID 13082830
magnesium;1-methoxybutane;diiodide
CID 175076057
fluoromethane;1-methoxypropane
CID 54348192
sodium;hydride;1-methoxypropane
CID 174682746
ethane;1-methoxypropane;propane
CID 145001283
1,2-dimethoxyethane;dimethoxymethane;1,3-dimethoxypropane;1-methoxybutane;1-methoxypentane;1-methoxypropane
CID 160976114
bis(ethane-1,2-diol);1-methoxyheptane
CID 91824258
1-methoxybutane;N-methylmethanamine
CID 144512984

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane?
The IUPAC name of 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane (CID 122676916) is 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane.
What is the SMILES notation for 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane?
The canonical SMILES for 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane is CCCOP1(OC)(OCCCCOC)OCCCCO1.
What is the InChIKey of 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane?
The InChIKey is YRAAWYNHSCZMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O6P/c1-4-9-16-20(15-3,17-11-6-5-10-14-2)18-12-7-8-13-19-20/h4-13H2,1-3H3.
What are the key properties of 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane?
2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane has a molecular weight of 312.34 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(4-methoxybutoxy)-2-propoxy-1,3,2λ5-dioxaphosphepane is sourced from PubChem (CID 122676916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).