1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane

C14H32Cl2O6P2 — CID 88815349

IUPAC1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(Cl)OC(C)C.CCCCOP(=O)(Cl)OCCCC
InChIInChI=1S/C8H18ClO3P.C6H14ClO3P/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-5(2)9-11(7,8)10-6(3)4/h3-8H2,1-2H3;5-6H,1-4H3
InChIKeyAVSJJBBURPGWQG-UHFFFAOYSA-N
MW429.26 g/mol
LogP7.15
Rot. Bonds12

About 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane

1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane (PubChem CID 88815349) has the molecular formula C14H32Cl2O6P2 and a molecular weight of 429.26 g/mol. Its IUPAC name is 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane.

Molecular Properties

Compound Name1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
PubChem CID88815349
Molecular FormulaC14H32Cl2O6P2
Molecular Weight429.26 g/mol
Exact Mass428.11
IUPAC Name1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane
SMILESCC(C)OP(=O)(Cl)OC(C)C.CCCCOP(=O)(Cl)OCCCC
InChIInChI=1S/C8H18ClO3P.C6H14ClO3P/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-5(2)9-11(7,8)10-6(3)4/h3-8H2,1-2H3;5-6H,1-4H3
InChIKeyAVSJJBBURPGWQG-UHFFFAOYSA-N
XLogP7.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.26
LogP ≤ 57.15
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'}

Analyze 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane 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

1-[butoxy(propan-2-yl)phosphoryl]oxybutane
CID 580343
3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate
CID 171750182
dibutyl phosphate;tetramethylphosphanium
CID 87474476
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
europium;tributyl phosphate
CID 90187569
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
1-dichlorophosphoryloxyoctadecane
CID 88757359
butyl diheptan-2-yl phosphate
CID 22497679
dibutyl 1-oxopropan-2-yl phosphate
CID 173346791
1-(2-dichlorophosphoryloxypropoxy)butane
CID 101148604

Frequently Asked Questions

What is the IUPAC name of 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?
The IUPAC name of 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane (CID 88815349) is 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane.
What is the SMILES notation for 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?
The canonical SMILES for 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane is CC(C)OP(=O)(Cl)OC(C)C.CCCCOP(=O)(Cl)OCCCC.
What is the InChIKey of 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?
The InChIKey is AVSJJBBURPGWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClO3P.C6H14ClO3P/c1-3-5-7-11-13(9,10)12-8-6-4-2;1-5(2)9-11(7,8)10-6(3)4/h3-8H2,1-2H3;5-6H,1-4H3.
What are the key properties of 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane?
1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane has a molecular weight of 429.26 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butoxy(chloro)phosphoryl]oxybutane;2-[chloro(propan-2-yloxy)phosphoryl]oxypropane is sourced from PubChem (CID 88815349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).