[2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate

C16H27O4P — CID 141453576

IUPAC[2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate
SMILESCCCCCC(CC)(CC)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C16H27O4P/c1-4-7-10-13-16(5-2,6-3)14-11-8-9-12-15(14)20-21(17,18)19/h8-9,11-12H,4-7,10,13H2,1-3H3,(H2,17,18,19)
InChIKeyDSDSVYRANHJEBI-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.80
Rot. Bonds9

About [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate

[2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate (PubChem CID 141453576) has the molecular formula C16H27O4P and a molecular weight of 314.36 g/mol. Its IUPAC name is [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate
PubChem CID141453576
Molecular FormulaC16H27O4P
Molecular Weight314.36 g/mol
Exact Mass314.16
IUPAC Name[2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate
SMILESCCCCCC(CC)(CC)c1ccccc1OP(=O)(O)O
InChIInChI=1S/C16H27O4P/c1-4-7-10-13-16(5-2,6-3)14-11-8-9-12-15(14)20-21(17,18)19/h8-9,11-12H,4-7,10,13H2,1-3H3,(H2,17,18,19)
InChIKeyDSDSVYRANHJEBI-UHFFFAOYSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
2-(6-ethylundecan-6-yl)phenol
CID 87183650
(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
CID 141475545
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
ethoxyethane;(2-octylphenyl) dihydrogen phosphate
CID 66830836
(2-tritylphenyl) dihydrogen phosphate
CID 69421021
[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
CID 150964075
methyl-(2-octadecoxyphenoxy)phosphinic acid
CID 139804510

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate?
The IUPAC name of [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate (CID 141453576) is [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate is CCCCCC(CC)(CC)c1ccccc1OP(=O)(O)O.
What is the InChIKey of [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate?
The InChIKey is DSDSVYRANHJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O4P/c1-4-7-10-13-16(5-2,6-3)14-11-8-9-12-15(14)20-21(17,18)19/h8-9,11-12H,4-7,10,13H2,1-3H3,(H2,17,18,19).
What are the key properties of [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate?
[2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate has a molecular weight of 314.36 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 141453576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).