1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane

C12H25Cl3O6P2 — CID 10252324

IUPAC1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(OCCCC)C(C(Cl)(Cl)Cl)P(=O)(OC)OC
InChIInChI=1S/C12H25Cl3O6P2/c1-5-7-9-20-23(17,21-10-8-6-2)11(12(13,14)15)22(16,18-3)19-4/h11H,5-10H2,1-4H3
InChIKeyUALUEVDMWLKXQK-UHFFFAOYSA-N
MW433.63 g/mol
LogP6.00
Rot. Bonds12

About 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane

1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane (PubChem CID 10252324) has the molecular formula C12H25Cl3O6P2 and a molecular weight of 433.63 g/mol. Its IUPAC name is 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane
PubChem CID10252324
Molecular FormulaC12H25Cl3O6P2
Molecular Weight433.63 g/mol
Exact Mass432.02
IUPAC Name1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(OCCCC)C(C(Cl)(Cl)Cl)P(=O)(OC)OC
InChIInChI=1S/C12H25Cl3O6P2/c1-5-7-9-20-23(17,21-10-8-6-2)11(12(13,14)15)22(16,18-3)19-4/h11H,5-10H2,1-4H3
InChIKeyUALUEVDMWLKXQK-UHFFFAOYSA-N
XLogP6.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
CID 12777600
dibutoxyphosphorylmethanediol
CID 87672065
1,1-bis(dibutoxyphosphoryl)-N,N-dimethylmethanamine
CID 14512426
1-[dibutoxyphosphorylmethyl(methoxy)phosphoryl]oxybutane
CID 23044732
1-[[dichloro(dipentoxyphosphoryl)methyl]-pentoxyphosphoryl]oxypentane
CID 14957291
[dichloro(dibutoxyphosphoryl)methyl]phosphonic acid
CID 54482610
1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
CID 88815349
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
tributyl phosphate;trihydrochloride
CID 173157313
1-dichlorophosphoryloxyoctadecane
CID 88757359

Frequently Asked Questions

What is the IUPAC name of 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane?
The IUPAC name of 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane (CID 10252324) is 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane is CCCCOP(=O)(OCCCC)C(C(Cl)(Cl)Cl)P(=O)(OC)OC.
What is the InChIKey of 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane?
The InChIKey is UALUEVDMWLKXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25Cl3O6P2/c1-5-7-9-20-23(17,21-10-8-6-2)11(12(13,14)15)22(16,18-3)19-4/h11H,5-10H2,1-4H3.
What are the key properties of 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane?
1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane has a molecular weight of 433.63 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy-(2,2,2-trichloro-1-dimethoxyphosphorylethyl)phosphoryl]oxybutane is sourced from PubChem (CID 10252324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).