[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate

C30H62NO4P — CID 143491024

IUPAC[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)OCCCNCCCCC
InChIInChI=1S/C30H62NO4P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-34-36(32,33)35-30-26-28-31-27-24-6-4-2/h12-13,31H,3-11,14-30H2,1-2H3,(H,32,33)/b13-12-
InChIKeyTYFAAKZNZHQEGL-SEYXRHQNSA-N
MW531.80 g/mol
LogP9.89
Rot. Bonds30

About [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate

[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate (PubChem CID 143491024) has the molecular formula C30H62NO4P and a molecular weight of 531.80 g/mol. Its IUPAC name is [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate.

Molecular Properties

Compound Name[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
PubChem CID143491024
Molecular FormulaC30H62NO4P
Molecular Weight531.80 g/mol
Exact Mass531.44
IUPAC Name[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)OCCCNCCCCC
InChIInChI=1S/C30H62NO4P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-34-36(32,33)35-30-26-28-31-27-24-6-4-2/h12-13,31H,3-11,14-30H2,1-2H3,(H,32,33)/b13-12-
InChIKeyTYFAAKZNZHQEGL-SEYXRHQNSA-N
XLogP9.89
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.80
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-octadec-9-enyl]propane-1,3-diamine;tridecyl dihydrogen phosphate
CID 88777147
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
dioctyl hydrogen phosphate;2-(2-hydroxyethylamino)ethanol
CID 6453842
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 91176227
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989
dioctyl hydrogen phosphate;zinc
CID 20743274
butyl heptyl hydrogen phosphate
CID 86151412

Frequently Asked Questions

What is the IUPAC name of [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate?
The IUPAC name of [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate (CID 143491024) is [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate.
What is the SMILES notation for [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate?
The canonical SMILES for [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)OCCCNCCCCC.
What is the InChIKey of [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate?
The InChIKey is TYFAAKZNZHQEGL-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H62NO4P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-34-36(32,33)35-30-26-28-31-27-24-6-4-2/h12-13,31H,3-11,14-30H2,1-2H3,(H,32,33)/b13-12-.
What are the key properties of [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate?
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate has a molecular weight of 531.80 g/mol, XLogP of 9.89, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate is sourced from PubChem (CID 143491024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).