bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol

C26H57O10P — CID 175031846

IUPACbis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
SMILESCC(C)CCCCCCCCCOP(=O)(O)OCCCCCCCCCC(C)C.OC(O)(O)C(O)(O)O
InChIInChI=1S/C24H51O4P.C2H6O6/c1-23(2)19-15-11-7-5-9-13-17-21-27-29(25,26)28-22-18-14-10-6-8-12-16-20-24(3)4;3-1(4,5)2(6,7)8/h23-24H,5-22H2,1-4H3,(H,25,26);3-8H
InChIKeyCZXSXDKUHMBOKR-UHFFFAOYSA-N
MW560.71 g/mol
LogP4.92
Rot. Bonds23

About bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol

bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol (PubChem CID 175031846) has the molecular formula C26H57O10P and a molecular weight of 560.71 g/mol. Its IUPAC name is bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol.

Molecular Properties

Compound Namebis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
PubChem CID175031846
Molecular FormulaC26H57O10P
Molecular Weight560.71 g/mol
Exact Mass560.37
IUPAC Namebis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol
SMILESCC(C)CCCCCCCCCOP(=O)(O)OCCCCCCCCCC(C)C.OC(O)(O)C(O)(O)O
InChIInChI=1S/C24H51O4P.C2H6O6/c1-23(2)19-15-11-7-5-9-13-17-21-27-29(25,26)28-22-18-14-10-6-8-12-16-20-24(3)4;3-1(4,5)2(6,7)8/h23-24H,5-22H2,1-4H3,(H,25,26);3-8H
InChIKeyCZXSXDKUHMBOKR-UHFFFAOYSA-N
XLogP4.92
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 54.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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[hydroxy(8-methylnonoxy)phosphoryl] phosphono hydrogen phosphate
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2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol?
The IUPAC name of bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol (CID 175031846) is bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol.
What is the SMILES notation for bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol?
The canonical SMILES for bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol is CC(C)CCCCCCCCCOP(=O)(O)OCCCCCCCCCC(C)C.OC(O)(O)C(O)(O)O.
What is the InChIKey of bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol?
The InChIKey is CZXSXDKUHMBOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4P.C2H6O6/c1-23(2)19-15-11-7-5-9-13-17-21-27-29(25,26)28-22-18-14-10-6-8-12-16-20-24(3)4;3-1(4,5)2(6,7)8/h23-24H,5-22H2,1-4H3,(H,25,26);3-8H.
What are the key properties of bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol?
bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol has a molecular weight of 560.71 g/mol, XLogP of 4.92, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-methylundecyl) hydrogen phosphate;ethane-1,1,1,2,2,2-hexol is sourced from PubChem (CID 175031846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).