[(Z)-docos-13-enyl] dihydrogen phosphate

C22H45O4P — CID 87759333

IUPAC[(Z)-docos-13-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C22H45O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25/h9-10H,2-8,11-22H2,1H3,(H2,23,24,25)/b10-9-
InChIKeyHLAZSMAGWSARDR-KTKRTIGZSA-N
MW404.57 g/mol
LogP7.69
Rot. Bonds21

About [(Z)-docos-13-enyl] dihydrogen phosphate

[(Z)-docos-13-enyl] dihydrogen phosphate (PubChem CID 87759333) has the molecular formula C22H45O4P and a molecular weight of 404.57 g/mol. Its IUPAC name is [(Z)-docos-13-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-docos-13-enyl] dihydrogen phosphate
PubChem CID87759333
Molecular FormulaC22H45O4P
Molecular Weight404.57 g/mol
Exact Mass404.31
IUPAC Name[(Z)-docos-13-enyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C22H45O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25/h9-10H,2-8,11-22H2,1H3,(H2,23,24,25)/b10-9-
InChIKeyHLAZSMAGWSARDR-KTKRTIGZSA-N
XLogP7.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-docos-13-enyl] dihydrogen phosphate?
The IUPAC name of [(Z)-docos-13-enyl] dihydrogen phosphate (CID 87759333) is [(Z)-docos-13-enyl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-docos-13-enyl] dihydrogen phosphate?
The canonical SMILES for [(Z)-docos-13-enyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of [(Z)-docos-13-enyl] dihydrogen phosphate?
The InChIKey is HLAZSMAGWSARDR-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H45O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(23,24)25/h9-10H,2-8,11-22H2,1H3,(H2,23,24,25)/b10-9-.
What are the key properties of [(Z)-docos-13-enyl] dihydrogen phosphate?
[(Z)-docos-13-enyl] dihydrogen phosphate has a molecular weight of 404.57 g/mol, XLogP of 7.69, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-docos-13-enyl] dihydrogen phosphate is sourced from PubChem (CID 87759333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).