2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide

C26H53O5P — CID 46831450

IUPAC2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCCCCCCCCC1OP(=O)(O)OC1CCCCCCCCCCCCOC(C)(C)C
InChIInChI=1S/C26H53O5P/c1-5-6-7-8-15-18-21-24-25(31-32(27,28)30-24)22-19-16-13-11-9-10-12-14-17-20-23-29-26(2,3)4/h24-25H,5-23H2,1-4H3,(H,27,28)
InChIKeyRZRQAHKFGNMBRL-UHFFFAOYSA-N
MW476.68 g/mol
LogP8.73
Rot. Bonds20

About 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide

2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide (PubChem CID 46831450) has the molecular formula C26H53O5P and a molecular weight of 476.68 g/mol. Its IUPAC name is 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide
PubChem CID46831450
Molecular FormulaC26H53O5P
Molecular Weight476.68 g/mol
Exact Mass476.36
IUPAC Name2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide
SMILESCCCCCCCCC1OP(=O)(O)OC1CCCCCCCCCCCCOC(C)(C)C
InChIInChI=1S/C26H53O5P/c1-5-6-7-8-15-18-21-24-25(31-32(27,28)30-24)22-19-16-13-11-9-10-12-14-17-20-23-29-26(2,3)4/h24-25H,5-23H2,1-4H3,(H,27,28)
InChIKeyRZRQAHKFGNMBRL-UHFFFAOYSA-N
XLogP8.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide with MolForge

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Related Compounds

lithium;hydride;1-[(2-methylpropan-2-yl)oxy]octane
CID 174475120
(2S)-2-amino-2-[(4S,5R)-2-hydroxy-2-oxo-5-tetradecyl-1,3,2λ5-dioxaphospholan-4-yl]ethanol
CID 178182811
azane;2-dodecoxypropan-2-ol
CID 87960511
2-hexoxy-2-methylpropanoic acid
CID 114989010
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]hexane
CID 164583744
carbanide;2,2-diheptoxypropan-1-ol;yttrium
CID 58517147
2-decoxy-2-methylbutan-1-ol
CID 152517276
2,2-didecoxypropanoic acid
CID 101272673
3-hexoxy-3-methylbutan-2-one
CID 164846460
1-(2-heptoxy-1-sulfosulfonyloxypropan-2-yl)oxyheptane
CID 88849128
2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 141080121
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide?
The IUPAC name of 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide (CID 46831450) is 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide.
What is the SMILES notation for 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide?
The canonical SMILES for 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide is CCCCCCCCC1OP(=O)(O)OC1CCCCCCCCCCCCOC(C)(C)C.
What is the InChIKey of 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide?
The InChIKey is RZRQAHKFGNMBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O5P/c1-5-6-7-8-15-18-21-24-25(31-32(27,28)30-24)22-19-16-13-11-9-10-12-14-17-20-23-29-26(2,3)4/h24-25H,5-23H2,1-4H3,(H,27,28).
What are the key properties of 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide?
2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide has a molecular weight of 476.68 g/mol, XLogP of 8.73, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[12-[(2-methylpropan-2-yl)oxy]dodecyl]-5-octyl-1,3,2λ5-dioxaphospholane 2-oxide is sourced from PubChem (CID 46831450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).