4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide

C19H31O6P — CID 172845612

IUPAC4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCCCCCCC1(OCCCCCOc2ccccc2)COP(=O)(O)O1
InChIInChI=1S/C19H31O6P/c1-2-3-4-9-14-19(17-24-26(20,21)25-19)23-16-11-6-10-15-22-18-12-7-5-8-13-18/h5,7-8,12-13H,2-4,6,9-11,14-17H2,1H3,(H,20,21)
InChIKeyXJKSTGNEKNSLMO-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.07
Rot. Bonds13

About 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide

4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 172845612) has the molecular formula C19H31O6P and a molecular weight of 386.43 g/mol. Its IUPAC name is 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID172845612
Molecular FormulaC19H31O6P
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCCCCCCC1(OCCCCCOc2ccccc2)COP(=O)(O)O1
InChIInChI=1S/C19H31O6P/c1-2-3-4-9-14-19(17-24-26(20,21)25-19)23-16-11-6-10-15-22-18-12-7-5-8-13-18/h5,7-8,12-13H,2-4,6,9-11,14-17H2,1H3,(H,20,21)
InChIKeyXJKSTGNEKNSLMO-UHFFFAOYSA-N
XLogP5.07
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide with MolForge

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Related Compounds

pentoxybenzene;undecane
CID 174778179
5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
CID 11567503
azane;dodecoxybenzene;oxirane;sulfuric acid
CID 174520551
azane;pentoxybenzene;sulfuric acid
CID 173020031
disodium;nonoxybenzene;oxirane;sulfate
CID 174533942
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 87965636
CID 70492452
CID 70492452
2-dodecoxyethoxybenzene
CID 67831231
ethene;nonoxybenzene;phenoxybenzene
CID 174749747

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide (CID 172845612) is 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide is CCCCCCC1(OCCCCCOc2ccccc2)COP(=O)(O)O1.
What is the InChIKey of 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is XJKSTGNEKNSLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O6P/c1-2-3-4-9-14-19(17-24-26(20,21)25-19)23-16-11-6-10-15-22-18-12-7-5-8-13-18/h5,7-8,12-13H,2-4,6,9-11,14-17H2,1H3,(H,20,21).
What are the key properties of 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide?
4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 386.43 g/mol, XLogP of 5.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 172845612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).