(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate

C15H32ClO5P — CID 57241629

IUPAC(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCC(Cl)C(O)COP(=O)(O)O
InChIInChI=1S/C15H32ClO5P/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)15(17)13-21-22(18,19)20/h14-15,17H,2-13H2,1H3,(H2,18,19,20)
InChIKeyDBXKQYTXFWUVEF-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.38
Rot. Bonds15

About (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate

(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate (PubChem CID 57241629) has the molecular formula C15H32ClO5P and a molecular weight of 358.84 g/mol. Its IUPAC name is (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate
PubChem CID57241629
Molecular FormulaC15H32ClO5P
Molecular Weight358.84 g/mol
Exact Mass358.17
IUPAC Name(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCC(Cl)C(O)COP(=O)(O)O
InChIInChI=1S/C15H32ClO5P/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)15(17)13-21-22(18,19)20/h14-15,17H,2-13H2,1H3,(H2,18,19,20)
InChIKeyDBXKQYTXFWUVEF-UHFFFAOYSA-N
XLogP4.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-chloro-1-methoxydecan-2-ol
CID 13436794
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxytetradecyl] dihydrogen phosphate
CID 134737725
[3-hydroxy-2-(tetracosanoylamino)octadecyl] dihydrogen phosphate
CID 139035392
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadecyl] dihydrogen phosphate
CID 134748252
4-chloro-3-hydroxydecanoic acid
CID 88665984
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]octadecyl] dihydrogen phosphate
CID 134783979
[(2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]nonadecyl] dihydrogen phosphate
CID 134728810
[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate
CID 132524079
[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 70689613
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate?
The IUPAC name of (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate (CID 57241629) is (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate.
What is the SMILES notation for (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate?
The canonical SMILES for (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate is CCCCCCCCCCCCC(Cl)C(O)COP(=O)(O)O.
What is the InChIKey of (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate?
The InChIKey is DBXKQYTXFWUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32ClO5P/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)15(17)13-21-22(18,19)20/h14-15,17H,2-13H2,1H3,(H2,18,19,20).
What are the key properties of (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate?
(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate has a molecular weight of 358.84 g/mol, XLogP of 4.38, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypentadecyl) dihydrogen phosphate is sourced from PubChem (CID 57241629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).