bis(2-methylnonan-2-yl) hydrogen phosphate

C20H43O4P — CID 22497522

IUPACbis(2-methylnonan-2-yl) hydrogen phosphate
SMILESCCCCCCCC(C)(C)OP(=O)(O)OC(C)(C)CCCCCCC
InChIInChI=1S/C20H43O4P/c1-7-9-11-13-15-17-19(3,4)23-25(21,22)24-20(5,6)18-16-14-12-10-8-2/h7-18H2,1-6H3,(H,21,22)
InChIKeyMDYYSXYNEHFEAN-UHFFFAOYSA-N
MW378.53 g/mol
LogP7.40
Rot. Bonds16

About bis(2-methylnonan-2-yl) hydrogen phosphate

bis(2-methylnonan-2-yl) hydrogen phosphate (PubChem CID 22497522) has the molecular formula C20H43O4P and a molecular weight of 378.53 g/mol. Its IUPAC name is bis(2-methylnonan-2-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-methylnonan-2-yl) hydrogen phosphate
PubChem CID22497522
Molecular FormulaC20H43O4P
Molecular Weight378.53 g/mol
Exact Mass378.29
IUPAC Namebis(2-methylnonan-2-yl) hydrogen phosphate
SMILESCCCCCCCC(C)(C)OP(=O)(O)OC(C)(C)CCCCCCC
InChIInChI=1S/C20H43O4P/c1-7-9-11-13-15-17-19(3,4)23-25(21,22)24-20(5,6)18-16-14-12-10-8-2/h7-18H2,1-6H3,(H,21,22)
InChIKeyMDYYSXYNEHFEAN-UHFFFAOYSA-N
XLogP7.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.53
LogP ≤ 57.40
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

2-phosphonononan-2-ylphosphonic acid
CID 141214497
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
2-hydroperoxy-2-methylnonane
CID 15188455
2-hydroperoxy-2-methyltridecane
CID 140639786
disodium;2-methylhexan-2-yl phosphate
CID 172708640
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
ditert-butyl hydrogen phosphate;tetrabutylazanium
CID 86222702
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
dodecane;phosphoric acid
CID 88801558
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169

Frequently Asked Questions

What is the IUPAC name of bis(2-methylnonan-2-yl) hydrogen phosphate?
The IUPAC name of bis(2-methylnonan-2-yl) hydrogen phosphate (CID 22497522) is bis(2-methylnonan-2-yl) hydrogen phosphate.
What is the SMILES notation for bis(2-methylnonan-2-yl) hydrogen phosphate?
The canonical SMILES for bis(2-methylnonan-2-yl) hydrogen phosphate is CCCCCCCC(C)(C)OP(=O)(O)OC(C)(C)CCCCCCC.
What is the InChIKey of bis(2-methylnonan-2-yl) hydrogen phosphate?
The InChIKey is MDYYSXYNEHFEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O4P/c1-7-9-11-13-15-17-19(3,4)23-25(21,22)24-20(5,6)18-16-14-12-10-8-2/h7-18H2,1-6H3,(H,21,22).
What are the key properties of bis(2-methylnonan-2-yl) hydrogen phosphate?
bis(2-methylnonan-2-yl) hydrogen phosphate has a molecular weight of 378.53 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylnonan-2-yl) hydrogen phosphate is sourced from PubChem (CID 22497522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).