potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride

C21H43ClKO5P — CID 173400911

IUPACpotassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride
SMILESCCCCCCCCCCCCCCCCC=COP(=O)(OO)OCCCCl.[H-].[K+]
InChIInChI=1S/C21H42ClO5P.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-28(24,27-23)26-21-18-19-22;;/h17,20,23H,2-16,18-19,21H2,1H3;;/q;+1;-1
InChIKeyDWCFYQDBNGGTPD-UHFFFAOYSA-N
MW481.10 g/mol
LogP5.75
Rot. Bonds22

About potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride

potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride (PubChem CID 173400911) has the molecular formula C21H43ClKO5P and a molecular weight of 481.10 g/mol. Its IUPAC name is potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride.

Molecular Properties

Compound Namepotassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride
PubChem CID173400911
Molecular FormulaC21H43ClKO5P
Molecular Weight481.10 g/mol
Exact Mass480.22
IUPAC Namepotassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride
SMILESCCCCCCCCCCCCCCCCC=COP(=O)(OO)OCCCCl.[H-].[K+]
InChIInChI=1S/C21H42ClO5P.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-28(24,27-23)26-21-18-19-22;;/h17,20,23H,2-16,18-19,21H2,1H3;;/q;+1;-1
InChIKeyDWCFYQDBNGGTPD-UHFFFAOYSA-N
XLogP5.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.10
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-chloropropyl hydroxy octadec-1-enyl phosphate
CID 173400912
tris[(E)-undec-1-enyl] phosphate
CID 88689408
tris(tetradec-1-enyl) phosphate
CID 139967616
tris[(1E,3E)-octadeca-1,3-dienyl] phosphate
CID 129138291
[(E)-non-1-enyl] dihydrogen phosphate
CID 19800808
bis(hept-1-enyl) hydrogen phosphate;bis(non-1-enyl) hydrogen phosphate;bis(oct-1-enyl) hydrogen phosphate
CID 160525345
dodecyl hydroxy propyl phosphate
CID 21291111
tris[(E)-hex-1-enyl] phosphate
CID 141190497
bis(hept-1-enyl) hydrogen phosphate
CID 54526218
[(E)-hexadec-1-enyl] [(E)-hexadec-2-enyl] hydrogen phosphate
CID 6436967
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
potassium tris-decyl phosphate
CID 21118666

Frequently Asked Questions

What is the IUPAC name of potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride?
The IUPAC name of potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride (CID 173400911) is potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride.
What is the SMILES notation for potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride?
The canonical SMILES for potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride is CCCCCCCCCCCCCCCCC=COP(=O)(OO)OCCCCl.[H-].[K+].
What is the InChIKey of potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride?
The InChIKey is DWCFYQDBNGGTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42ClO5P.K.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-28(24,27-23)26-21-18-19-22;;/h17,20,23H,2-16,18-19,21H2,1H3;;/q;+1;-1.
What are the key properties of potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride?
potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride has a molecular weight of 481.10 g/mol, XLogP of 5.75, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride is sourced from PubChem (CID 173400911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).