3-chloropropyl hydroxy octadec-1-enyl phosphate

C21H42ClO5P — CID 173400912

IUPAC3-chloropropyl hydroxy octadec-1-enyl phosphate
SMILESCCCCCCCCCCCCCCCCC=COP(=O)(OO)OCCCCl
InChIInChI=1S/C21H42ClO5P/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
InChIKeyRCOZFDRTFVEMQX-UHFFFAOYSA-N
MW440.99 g/mol
LogP8.63
Rot. Bonds22

About 3-chloropropyl hydroxy octadec-1-enyl phosphate

3-chloropropyl hydroxy octadec-1-enyl phosphate (PubChem CID 173400912) has the molecular formula C21H42ClO5P and a molecular weight of 440.99 g/mol. Its IUPAC name is 3-chloropropyl hydroxy octadec-1-enyl phosphate.

Molecular Properties

Compound Name3-chloropropyl hydroxy octadec-1-enyl phosphate
PubChem CID173400912
Molecular FormulaC21H42ClO5P
Molecular Weight440.99 g/mol
Exact Mass440.25
IUPAC Name3-chloropropyl hydroxy octadec-1-enyl phosphate
SMILESCCCCCCCCCCCCCCCCC=COP(=O)(OO)OCCCCl
InChIInChI=1S/C21H42ClO5P/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
InChIKeyRCOZFDRTFVEMQX-UHFFFAOYSA-N
XLogP8.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.99
LogP ≤ 58.63
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

potassium;3-chloropropyl hydroxy octadec-1-enyl phosphate;hydride
CID 173400911
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
1-hydroperoxyundec-1-ene
CID 140553152

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl hydroxy octadec-1-enyl phosphate?
The IUPAC name of 3-chloropropyl hydroxy octadec-1-enyl phosphate (CID 173400912) is 3-chloropropyl hydroxy octadec-1-enyl phosphate.
What is the SMILES notation for 3-chloropropyl hydroxy octadec-1-enyl phosphate?
The canonical SMILES for 3-chloropropyl hydroxy octadec-1-enyl phosphate is CCCCCCCCCCCCCCCCC=COP(=O)(OO)OCCCCl.
What is the InChIKey of 3-chloropropyl hydroxy octadec-1-enyl phosphate?
The InChIKey is RCOZFDRTFVEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42ClO5P/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.
What are the key properties of 3-chloropropyl hydroxy octadec-1-enyl phosphate?
3-chloropropyl hydroxy octadec-1-enyl phosphate has a molecular weight of 440.99 g/mol, XLogP of 8.63, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl hydroxy octadec-1-enyl phosphate is sourced from PubChem (CID 173400912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).