icosyl nonadecan-10-yl hydrogen phosphate

C39H81O4P — CID 54370595

IUPACicosyl nonadecan-10-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C39H81O4P/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-29-32-35-38-42-44(40,41)43-39(36-33-30-27-14-11-8-5-2)37-34-31-28-15-12-9-6-3/h39H,4-38H2,1-3H3,(H,40,41)
InChIKeyUSXMIFVPMOBTLJ-UHFFFAOYSA-N
MW645.05 g/mol
LogP14.81
Rot. Bonds38

About icosyl nonadecan-10-yl hydrogen phosphate

icosyl nonadecan-10-yl hydrogen phosphate (PubChem CID 54370595) has the molecular formula C39H81O4P and a molecular weight of 645.05 g/mol. Its IUPAC name is icosyl nonadecan-10-yl hydrogen phosphate.

Molecular Properties

Compound Nameicosyl nonadecan-10-yl hydrogen phosphate
PubChem CID54370595
Molecular FormulaC39H81O4P
Molecular Weight645.05 g/mol
Exact Mass644.59
IUPAC Nameicosyl nonadecan-10-yl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C39H81O4P/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-29-32-35-38-42-44(40,41)43-39(36-33-30-27-14-11-8-5-2)37-34-31-28-15-12-9-6-3/h39H,4-38H2,1-3H3,(H,40,41)
InChIKeyUSXMIFVPMOBTLJ-UHFFFAOYSA-N
XLogP14.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.05
LogP ≤ 514.81
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

nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
didecan-3-yl hydrogen phosphate
CID 22497654
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
2-[hydroxy(1-hydroxyoctadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 13374476
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
dioctyl hydrogen phosphate;zinc
CID 20743274
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of icosyl nonadecan-10-yl hydrogen phosphate?
The IUPAC name of icosyl nonadecan-10-yl hydrogen phosphate (CID 54370595) is icosyl nonadecan-10-yl hydrogen phosphate.
What is the SMILES notation for icosyl nonadecan-10-yl hydrogen phosphate?
The canonical SMILES for icosyl nonadecan-10-yl hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of icosyl nonadecan-10-yl hydrogen phosphate?
The InChIKey is USXMIFVPMOBTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H81O4P/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-29-32-35-38-42-44(40,41)43-39(36-33-30-27-14-11-8-5-2)37-34-31-28-15-12-9-6-3/h39H,4-38H2,1-3H3,(H,40,41).
What are the key properties of icosyl nonadecan-10-yl hydrogen phosphate?
icosyl nonadecan-10-yl hydrogen phosphate has a molecular weight of 645.05 g/mol, XLogP of 14.81, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl nonadecan-10-yl hydrogen phosphate is sourced from PubChem (CID 54370595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).