bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate

C12H24Cl3O5P — CID 587029

IUPACbis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate
SMILESCC(CCl)OP(=O)(OCCCOCCCCl)OC(C)CCl
InChIInChI=1S/C12H24Cl3O5P/c1-11(9-14)19-21(16,20-12(2)10-15)18-8-4-7-17-6-3-5-13/h11-12H,3-10H2,1-2H3
InChIKeyVCGVMOQWIMIGCQ-UHFFFAOYSA-N
MW385.65 g/mol
LogP4.43
Rot. Bonds14

About bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate

bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate (PubChem CID 587029) has the molecular formula C12H24Cl3O5P and a molecular weight of 385.65 g/mol. Its IUPAC name is bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate.

Molecular Properties

Compound Namebis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate
PubChem CID587029
Molecular FormulaC12H24Cl3O5P
Molecular Weight385.65 g/mol
Exact Mass384.04
IUPAC Namebis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate
SMILESCC(CCl)OP(=O)(OCCCOCCCCl)OC(C)CCl
InChIInChI=1S/C12H24Cl3O5P/c1-11(9-14)19-21(16,20-12(2)10-15)18-8-4-7-17-6-3-5-13/h11-12H,3-10H2,1-2H3
InChIKeyVCGVMOQWIMIGCQ-UHFFFAOYSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate 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-chloropropan-2-yl bis(3-chloropropyl) phosphate
CID 567512
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
butyl diheptan-2-yl phosphate
CID 22497679
tris(3-pentadecoxypropyl) phosphate
CID 126525532
dibutyl 3-methylbutan-2-yl phosphate
CID 58096999
3-chloropropyl hydroxy octadec-1-enyl phosphate
CID 173400912
1-chloropropan-2-yl 2-chloropropyl hydrogen phosphate
CID 169434590
1-chloro-2-[2-(2-chloroethoxy)ethoxy]propane
CID 4684876
tris(2-butoxyethyl) phosphate
CID 6540
1-chloropropan-2-yl ethaneperoxoate
CID 87996667
potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride
CID 173400911
tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate
CID 102315905

Frequently Asked Questions

What is the IUPAC name of bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate?
The IUPAC name of bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate (CID 587029) is bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate.
What is the SMILES notation for bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate?
The canonical SMILES for bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate is CC(CCl)OP(=O)(OCCCOCCCCl)OC(C)CCl.
What is the InChIKey of bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate?
The InChIKey is VCGVMOQWIMIGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl3O5P/c1-11(9-14)19-21(16,20-12(2)10-15)18-8-4-7-17-6-3-5-13/h11-12H,3-10H2,1-2H3.
What are the key properties of bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate?
bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate has a molecular weight of 385.65 g/mol, XLogP of 4.43, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloropropan-2-yl) 3-(3-chloropropoxy)propyl phosphate is sourced from PubChem (CID 587029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).