[(Z)-18-ethylicos-9-enyl] dihydrogen phosphate

C22H45O4P — CID 151554354

IUPAC[(Z)-18-ethylicos-9-enyl] dihydrogen phosphate
SMILESCCC(CC)CCCCCCC/C=C\CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C22H45O4P/c1-3-22(4-2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-26-27(23,24)25/h5-6,22H,3-4,7-21H2,1-2H3,(H2,23,24,25)/b6-5-
InChIKeyQBDUSHQKJXTKKD-WAYWQWQTSA-N
MW404.57 g/mol
LogP7.55
Rot. Bonds20

About [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate

[(Z)-18-ethylicos-9-enyl] dihydrogen phosphate (PubChem CID 151554354) has the molecular formula C22H45O4P and a molecular weight of 404.57 g/mol. Its IUPAC name is [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-18-ethylicos-9-enyl] dihydrogen phosphate
PubChem CID151554354
Molecular FormulaC22H45O4P
Molecular Weight404.57 g/mol
Exact Mass404.31
IUPAC Name[(Z)-18-ethylicos-9-enyl] dihydrogen phosphate
SMILESCCC(CC)CCCCCCC/C=C\CCCCCCCCOP(=O)(O)O
InChIInChI=1S/C22H45O4P/c1-3-22(4-2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-26-27(23,24)25/h5-6,22H,3-4,7-21H2,1-2H3,(H2,23,24,25)/b6-5-
InChIKeyQBDUSHQKJXTKKD-WAYWQWQTSA-N
XLogP7.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.55
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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Related Compounds

Dolichol phosphate
CID 5280322
Dolichyl diphosphate
CID 24892721
Dioleyl Phosphate
CID 6436414
Trioleyl Phosphate
CID 6436723
Dolichyl-4 phosphate
CID 24892715
Phytyl phosphate
CID 25245114
Phosphoric Acid Oleyl Ester
CID 6437191
Oleyl ether phosphate (acid)
CID 6436357
9-Octadecen-1-ol, 1,1'-(hydrogen phosphate)
CID 6437965
9-Octadecen-1-ol, 1-(dihydrogen phosphate)
CID 82177
Dolichyl phosphate dianion
CID 46906034
Dolichyl diphosphate trianion
CID 46878381

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate?
The IUPAC name of [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate (CID 151554354) is [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate?
The canonical SMILES for [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate is CCC(CC)CCCCCCC/C=C\CCCCCCCCOP(=O)(O)O.
What is the InChIKey of [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate?
The InChIKey is QBDUSHQKJXTKKD-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H45O4P/c1-3-22(4-2)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-26-27(23,24)25/h5-6,22H,3-4,7-21H2,1-2H3,(H2,23,24,25)/b6-5-.
What are the key properties of [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate?
[(Z)-18-ethylicos-9-enyl] dihydrogen phosphate has a molecular weight of 404.57 g/mol, XLogP of 7.55, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-18-ethylicos-9-enyl] dihydrogen phosphate is sourced from PubChem (CID 151554354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).