1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane

C12H27O4P — CID 14693344

IUPAC1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)CCC(OCC)OCC
InChIInChI=1S/C12H27O4P/c1-5-8-10-16-17(4,13)11-9-12(14-6-2)15-7-3/h12H,5-11H2,1-4H3
InChIKeyAGLILRKFKWNBLH-UHFFFAOYSA-N
MW266.32 g/mol
LogP3.50
Rot. Bonds11

About 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane

1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane (PubChem CID 14693344) has the molecular formula C12H27O4P and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane
PubChem CID14693344
Molecular FormulaC12H27O4P
Molecular Weight266.32 g/mol
Exact Mass266.16
IUPAC Name1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane
SMILESCCCCOP(C)(=O)CCC(OCC)OCC
InChIInChI=1S/C12H27O4P/c1-5-8-10-16-17(4,13)11-9-12(14-6-2)15-7-3/h12H,5-11H2,1-4H3
InChIKeyAGLILRKFKWNBLH-UHFFFAOYSA-N
XLogP3.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3,3-diethoxypropyl(methyl)phosphoryl]oxypentane
CID 14693345
1-[butoxy(methyl)phosphoryl]hexane
CID 54339401
4-[butoxy(methyl)phosphoryl]-2-hydroxybutanenitrile
CID 126709938
1-[decyl(methyl)phosphoryl]oxydecane
CID 174626419
1-[methyl(octadecyl)phosphoryl]oxyoctadecane
CID 174492460
1,1,4,4-tetrabutoxybutane
CID 139887225
butoxy-(4-cyano-4-ethoxybutyl)phosphinic acid
CID 150322262
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
europium;tributyl phosphate
CID 90187569
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane?
The IUPAC name of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane (CID 14693344) is 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane is CCCCOP(C)(=O)CCC(OCC)OCC.
What is the InChIKey of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane?
The InChIKey is AGLILRKFKWNBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O4P/c1-5-8-10-16-17(4,13)11-9-12(14-6-2)15-7-3/h12H,5-11H2,1-4H3.
What are the key properties of 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane?
1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane has a molecular weight of 266.32 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-diethoxypropyl(methyl)phosphoryl]oxybutane is sourced from PubChem (CID 14693344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).