ditetracosan-12-yl hydrogen phosphite

C48H99O3P — CID 23465328

IUPACditetracosan-12-yl hydrogen phosphite
SMILESCCCCCCCCCCCCC(CCCCCCCCCCC)OP(O)OC(CCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H99O3P/c1-5-9-13-17-21-25-29-33-37-41-45-47(43-39-35-31-27-23-19-15-11-7-3)50-52(49)51-48(44-40-36-32-28-24-20-16-12-8-4)46-42-38-34-30-26-22-18-14-10-6-2/h47-49H,5-46H2,1-4H3
InChIKeyFKSNFWBPYOHIJI-UHFFFAOYSA-N
MW755.29 g/mol
LogP18.44
Rot. Bonds46

About ditetracosan-12-yl hydrogen phosphite

ditetracosan-12-yl hydrogen phosphite (PubChem CID 23465328) has the molecular formula C48H99O3P and a molecular weight of 755.29 g/mol. Its IUPAC name is ditetracosan-12-yl hydrogen phosphite.

Molecular Properties

Compound Nameditetracosan-12-yl hydrogen phosphite
PubChem CID23465328
Molecular FormulaC48H99O3P
Molecular Weight755.29 g/mol
Exact Mass754.73
IUPAC Nameditetracosan-12-yl hydrogen phosphite
SMILESCCCCCCCCCCCCC(CCCCCCCCCCC)OP(O)OC(CCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C48H99O3P/c1-5-9-13-17-21-25-29-33-37-41-45-47(43-39-35-31-27-23-19-15-11-7-3)50-52(49)51-48(44-40-36-32-28-24-20-16-12-8-4)46-42-38-34-30-26-22-18-14-10-6-2/h47-49H,5-46H2,1-4H3
InChIKeyFKSNFWBPYOHIJI-UHFFFAOYSA-N
XLogP18.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.29
LogP ≤ 518.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87207088
octadecan-3-yl dihydrogen phosphite
CID 87219240
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
2-methyltridecan-4-yl dihydrogen phosphite
CID 154375180
3-icosan-3-yloxyicosane
CID 22595200
(5S)-5-methoxyundecane
CID 118889956
3-pentadecan-3-yloxypentadecane
CID 57200588
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
19-[(2-methylpropan-2-yl)oxy]heptatriacontane
CID 164814152
4-icosan-4-yloxyicosane
CID 87313284
CID 23342512
CID 23342512

Frequently Asked Questions

What is the IUPAC name of ditetracosan-12-yl hydrogen phosphite?
The IUPAC name of ditetracosan-12-yl hydrogen phosphite (CID 23465328) is ditetracosan-12-yl hydrogen phosphite.
What is the SMILES notation for ditetracosan-12-yl hydrogen phosphite?
The canonical SMILES for ditetracosan-12-yl hydrogen phosphite is CCCCCCCCCCCCC(CCCCCCCCCCC)OP(O)OC(CCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of ditetracosan-12-yl hydrogen phosphite?
The InChIKey is FKSNFWBPYOHIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H99O3P/c1-5-9-13-17-21-25-29-33-37-41-45-47(43-39-35-31-27-23-19-15-11-7-3)50-52(49)51-48(44-40-36-32-28-24-20-16-12-8-4)46-42-38-34-30-26-22-18-14-10-6-2/h47-49H,5-46H2,1-4H3.
What are the key properties of ditetracosan-12-yl hydrogen phosphite?
ditetracosan-12-yl hydrogen phosphite has a molecular weight of 755.29 g/mol, XLogP of 18.44, 46 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditetracosan-12-yl hydrogen phosphite is sourced from PubChem (CID 23465328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).