4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide

C16H29Cl4O5P — CID 87150031

IUPAC4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide
SMILESCC(CCl)C1(C(C)CCl)OCCOP(=O)(O)OC1(C(C)CCl)C(C)CCl
InChIInChI=1S/C16H29Cl4O5P/c1-11(7-17)15(12(2)8-18)16(13(3)9-19,14(4)10-20)25-26(21,22)24-6-5-23-15/h11-14H,5-10H2,1-4H3,(H,21,22)
InChIKeyIJIRMYQSPPIXES-UHFFFAOYSA-N
MW474.19 g/mol
LogP5.13
Rot. Bonds8

About 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide

4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide (PubChem CID 87150031) has the molecular formula C16H29Cl4O5P and a molecular weight of 474.19 g/mol. Its IUPAC name is 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide.

Molecular Properties

Compound Name4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide
PubChem CID87150031
Molecular FormulaC16H29Cl4O5P
Molecular Weight474.19 g/mol
Exact Mass472.05
IUPAC Name4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide
SMILESCC(CCl)C1(C(C)CCl)OCCOP(=O)(O)OC1(C(C)CCl)C(C)CCl
InChIInChI=1S/C16H29Cl4O5P/c1-11(7-17)15(12(2)8-18)16(13(3)9-19,14(4)10-20)25-26(21,22)24-6-5-23-15/h11-14H,5-10H2,1-4H3,(H,21,22)
InChIKeyIJIRMYQSPPIXES-UHFFFAOYSA-N
XLogP5.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.19
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide with MolForge

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Related Compounds

2-hydroxy-4-propan-2-yl-1,3,2λ5-dioxaphosphinane 2-oxide
CID 20528587
4,5,5,6,6,7-hexafluoro-2-hydroxy-4-propan-2-yl-1,3-dioxa-2λ5-phosphacycloundecane 2-oxide
CID 154509022
2-hydroxy-1,3-dioxa-2λ5-phosphacyclododecane 2-oxide
CID 154259848
4-ethyl-2-hydroxy-1,3,2λ5-dioxaphosphinane 2-oxide
CID 20528626
(7S,8R)-7-(hydroxymethyl)-7-methyl-2,5-dioxido-2,5-dioxo-1,3,4,6,2λ5,5λ5-tetraoxadiphosphonan-8-ol
CID 135075376
4-(2-oxo-1,3,2λ5-dioxaphospholan-2-yl)but-2-en-2-ol
CID 174991917
2,6,10-trihydroxy-1,3,5,7,9,11-hexaoxa-2λ5,6λ5,10λ5-triphosphacyclododecane 2,6,10-trioxide
CID 172770499
2,6-dihydroxy-1,3,5,7-tetraoxa-2λ5,6λ5-diphosphaspiro[3.3]heptane 2,6-dioxide
CID 141425610
2,7-dimethyl-1,3,6,8,2λ5,7λ5-tetraoxadiphosphecane 2,7-dioxide
CID 118422686
N-(1-chloropropan-2-yl)-2-methyloxolane-2-carboxamide
CID 114299647
2,2-dichloro-1-(2-methyl-1,3-dioxolan-2-yl)ethanone
CID 21471052
1,4-dioxane;2,2-di(propan-2-yl)-1,4-dioxane
CID 158582270

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide?
The IUPAC name of 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide (CID 87150031) is 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide.
What is the SMILES notation for 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide?
The canonical SMILES for 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide is CC(CCl)C1(C(C)CCl)OCCOP(=O)(O)OC1(C(C)CCl)C(C)CCl.
What is the InChIKey of 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide?
The InChIKey is IJIRMYQSPPIXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl4O5P/c1-11(7-17)15(12(2)8-18)16(13(3)9-19,14(4)10-20)25-26(21,22)24-6-5-23-15/h11-14H,5-10H2,1-4H3,(H,21,22).
What are the key properties of 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide?
4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide has a molecular weight of 474.19 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrakis(1-chloropropan-2-yl)-2-hydroxy-1,3,6,2λ5-trioxaphosphocane 2-oxide is sourced from PubChem (CID 87150031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).