bis(2-decylpentadecyl) hydrogen phosphate

C50H103O4P — CID 57320275

IUPACbis(2-decylpentadecyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCC)COP(=O)(O)OCC(CCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C50H103O4P/c1-5-9-13-17-21-25-27-29-33-37-41-45-49(43-39-35-31-23-19-15-11-7-3)47-53-55(51,52)54-48-50(44-40-36-32-24-20-16-12-8-4)46-42-38-34-30-28-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3,(H,51,52)
InChIKeyWCDGJNOZDRTCLM-UHFFFAOYSA-N
MW799.34 g/mol
LogP18.82
Rot. Bonds48

About bis(2-decylpentadecyl) hydrogen phosphate

bis(2-decylpentadecyl) hydrogen phosphate (PubChem CID 57320275) has the molecular formula C50H103O4P and a molecular weight of 799.34 g/mol. Its IUPAC name is bis(2-decylpentadecyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-decylpentadecyl) hydrogen phosphate
PubChem CID57320275
Molecular FormulaC50H103O4P
Molecular Weight799.34 g/mol
Exact Mass798.76
IUPAC Namebis(2-decylpentadecyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCC)COP(=O)(O)OCC(CCCCCCCCCC)CCCCCCCCCCCCC
InChIInChI=1S/C50H103O4P/c1-5-9-13-17-21-25-27-29-33-37-41-45-49(43-39-35-31-23-19-15-11-7-3)47-53-55(51,52)54-48-50(44-40-36-32-24-20-16-12-8-4)46-42-38-34-30-28-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3,(H,51,52)
InChIKeyWCDGJNOZDRTCLM-UHFFFAOYSA-N
XLogP18.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.34
LogP ≤ 518.82
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

bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
CID 11072206
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
dipotassium;2-hexyldecyl phosphate
CID 56842986
magnesium 2-decyltetradecyl phosphate
CID 172850772
ethyl bis(2-heptylundecyl) phosphate
CID 10963237
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689
dipotassium;2-butyldecyl phosphate
CID 172796853
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551

Frequently Asked Questions

What is the IUPAC name of bis(2-decylpentadecyl) hydrogen phosphate?
The IUPAC name of bis(2-decylpentadecyl) hydrogen phosphate (CID 57320275) is bis(2-decylpentadecyl) hydrogen phosphate.
What is the SMILES notation for bis(2-decylpentadecyl) hydrogen phosphate?
The canonical SMILES for bis(2-decylpentadecyl) hydrogen phosphate is CCCCCCCCCCCCCC(CCCCCCCCCC)COP(=O)(O)OCC(CCCCCCCCCC)CCCCCCCCCCCCC.
What is the InChIKey of bis(2-decylpentadecyl) hydrogen phosphate?
The InChIKey is WCDGJNOZDRTCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H103O4P/c1-5-9-13-17-21-25-27-29-33-37-41-45-49(43-39-35-31-23-19-15-11-7-3)47-53-55(51,52)54-48-50(44-40-36-32-24-20-16-12-8-4)46-42-38-34-30-28-26-22-18-14-10-6-2/h49-50H,5-48H2,1-4H3,(H,51,52).
What are the key properties of bis(2-decylpentadecyl) hydrogen phosphate?
bis(2-decylpentadecyl) hydrogen phosphate has a molecular weight of 799.34 g/mol, XLogP of 18.82, 48 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-decylpentadecyl) hydrogen phosphate is sourced from PubChem (CID 57320275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).