5-ethyloctan-4-yl pentyl hydrogen phosphate

C15H33O4P — CID 59775726

IUPAC5-ethyloctan-4-yl pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OC(CCC)C(CC)CCC
InChIInChI=1S/C15H33O4P/c1-5-9-10-13-18-20(16,17)19-15(12-7-3)14(8-4)11-6-2/h14-15H,5-13H2,1-4H3,(H,16,17)
InChIKeyNEVMZGRKDHERPS-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.31
Rot. Bonds13

About 5-ethyloctan-4-yl pentyl hydrogen phosphate

5-ethyloctan-4-yl pentyl hydrogen phosphate (PubChem CID 59775726) has the molecular formula C15H33O4P and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-ethyloctan-4-yl pentyl hydrogen phosphate.

Molecular Properties

Compound Name5-ethyloctan-4-yl pentyl hydrogen phosphate
PubChem CID59775726
Molecular FormulaC15H33O4P
Molecular Weight308.40 g/mol
Exact Mass308.21
IUPAC Name5-ethyloctan-4-yl pentyl hydrogen phosphate
SMILESCCCCCOP(=O)(O)OC(CCC)C(CC)CCC
InChIInChI=1S/C15H33O4P/c1-5-9-10-13-18-20(16,17)19-15(12-7-3)14(8-4)11-6-2/h14-15H,5-13H2,1-4H3,(H,16,17)
InChIKeyNEVMZGRKDHERPS-UHFFFAOYSA-N
XLogP5.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
butyl 5-cyanooctan-4-yl hydrogen phosphate
CID 90475734
1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 156631411
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
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

Frequently Asked Questions

What is the IUPAC name of 5-ethyloctan-4-yl pentyl hydrogen phosphate?
The IUPAC name of 5-ethyloctan-4-yl pentyl hydrogen phosphate (CID 59775726) is 5-ethyloctan-4-yl pentyl hydrogen phosphate.
What is the SMILES notation for 5-ethyloctan-4-yl pentyl hydrogen phosphate?
The canonical SMILES for 5-ethyloctan-4-yl pentyl hydrogen phosphate is CCCCCOP(=O)(O)OC(CCC)C(CC)CCC.
What is the InChIKey of 5-ethyloctan-4-yl pentyl hydrogen phosphate?
The InChIKey is NEVMZGRKDHERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33O4P/c1-5-9-10-13-18-20(16,17)19-15(12-7-3)14(8-4)11-6-2/h14-15H,5-13H2,1-4H3,(H,16,17).
What are the key properties of 5-ethyloctan-4-yl pentyl hydrogen phosphate?
5-ethyloctan-4-yl pentyl hydrogen phosphate has a molecular weight of 308.40 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyloctan-4-yl pentyl hydrogen phosphate is sourced from PubChem (CID 59775726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).