alumane;ethoxymethyl octadecyl hydrogen phosphate

C21H48AlO5P — CID 173415444

IUPACalumane;ethoxymethyl octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCOCC.[AlH3]
InChIInChI=1S/C21H45O5P.Al.3H/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(22,23)26-21-24-4-2;;;;/h3-21H2,1-2H3,(H,22,23);;;;
InChIKeyJBOPRFRMEVXXNR-UHFFFAOYSA-N
MW438.57 g/mol
LogP6.19
Rot. Bonds22

About alumane;ethoxymethyl octadecyl hydrogen phosphate

alumane;ethoxymethyl octadecyl hydrogen phosphate (PubChem CID 173415444) has the molecular formula C21H48AlO5P and a molecular weight of 438.57 g/mol. Its IUPAC name is alumane;ethoxymethyl octadecyl hydrogen phosphate.

Molecular Properties

Compound Namealumane;ethoxymethyl octadecyl hydrogen phosphate
PubChem CID173415444
Molecular FormulaC21H48AlO5P
Molecular Weight438.57 g/mol
Exact Mass438.31
IUPAC Namealumane;ethoxymethyl octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCOCC.[AlH3]
InChIInChI=1S/C21H45O5P.Al.3H/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(22,23)26-21-24-4-2;;;;/h3-21H2,1-2H3,(H,22,23);;;;
InChIKeyJBOPRFRMEVXXNR-UHFFFAOYSA-N
XLogP6.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
acetic acid;dioctyl hydrogen phosphate
CID 175176967
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719

Frequently Asked Questions

What is the IUPAC name of alumane;ethoxymethyl octadecyl hydrogen phosphate?
The IUPAC name of alumane;ethoxymethyl octadecyl hydrogen phosphate (CID 173415444) is alumane;ethoxymethyl octadecyl hydrogen phosphate.
What is the SMILES notation for alumane;ethoxymethyl octadecyl hydrogen phosphate?
The canonical SMILES for alumane;ethoxymethyl octadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(O)OCOCC.[AlH3].
What is the InChIKey of alumane;ethoxymethyl octadecyl hydrogen phosphate?
The InChIKey is JBOPRFRMEVXXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45O5P.Al.3H/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27(22,23)26-21-24-4-2;;;;/h3-21H2,1-2H3,(H,22,23);;;;.
What are the key properties of alumane;ethoxymethyl octadecyl hydrogen phosphate?
alumane;ethoxymethyl octadecyl hydrogen phosphate has a molecular weight of 438.57 g/mol, XLogP of 6.19, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;ethoxymethyl octadecyl hydrogen phosphate is sourced from PubChem (CID 173415444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).