[(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate

C20H42O8P2 — CID 142706938

IUPAC[(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate
SMILESO=P(O)(O)O/C=C/CCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C20H42O8P2/c21-29(22,23)27-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-28-30(24,25)26/h17,19H,1-16,18,20H2,(H2,21,22,23)(H2,24,25,26)/b19-17+
InChIKeyOBCDMEQLWNDNAQ-HTXNQAPBSA-N
MW472.50 g/mol
LogP6.35
Rot. Bonds22

About [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate

[(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate (PubChem CID 142706938) has the molecular formula C20H42O8P2 and a molecular weight of 472.50 g/mol. Its IUPAC name is [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate
PubChem CID142706938
Molecular FormulaC20H42O8P2
Molecular Weight472.50 g/mol
Exact Mass472.24
IUPAC Name[(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate
SMILESO=P(O)(O)O/C=C/CCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C20H42O8P2/c21-29(22,23)27-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-28-30(24,25)26/h17,19H,1-16,18,20H2,(H2,21,22,23)(H2,24,25,26)/b19-17+
InChIKeyOBCDMEQLWNDNAQ-HTXNQAPBSA-N
XLogP6.35
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate?
The IUPAC name of [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate (CID 142706938) is [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate.
What is the SMILES notation for [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate?
The canonical SMILES for [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate is O=P(O)(O)O/C=C/CCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate?
The InChIKey is OBCDMEQLWNDNAQ-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H42O8P2/c21-29(22,23)27-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-28-30(24,25)26/h17,19H,1-16,18,20H2,(H2,21,22,23)(H2,24,25,26)/b19-17+.
What are the key properties of [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate?
[(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate has a molecular weight of 472.50 g/mol, XLogP of 6.35, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-20-phosphonooxyicos-1-enyl] dihydrogen phosphate is sourced from PubChem (CID 142706938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).