(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate

C21H43O6P — CID 21125713

IUPAC(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(O)(OP(=O)(O)O)C(C)=O
InChIInChI=1S/C21H43O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,20(2)22)27-28(24,25)26/h23H,3-19H2,1-2H3,(H2,24,25,26)
InChIKeyIMNTZVGBGDWSGR-UHFFFAOYSA-N
MW422.54 g/mol
LogP6.02
Rot. Bonds20

About (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate

(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate (PubChem CID 21125713) has the molecular formula C21H43O6P and a molecular weight of 422.54 g/mol. Its IUPAC name is (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
PubChem CID21125713
Molecular FormulaC21H43O6P
Molecular Weight422.54 g/mol
Exact Mass422.28
IUPAC Name(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(O)(OP(=O)(O)O)C(C)=O
InChIInChI=1S/C21H43O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,20(2)22)27-28(24,25)26/h23H,3-19H2,1-2H3,(H2,24,25,26)
InChIKeyIMNTZVGBGDWSGR-UHFFFAOYSA-N
XLogP6.02
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 56.02
H-Bond Donors ≤ 53
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

5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
[1-(2-methylprop-2-enoyloxy)-1-phosphonooxyhexyl] 2-methylprop-2-enoate
CID 88595404
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
CID 23181608
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858
decane;phosphono dihydrogen phosphate
CID 157375636
hexakis(decane);hydroxy dihydrogen phosphate
CID 173398841
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate?
The IUPAC name of (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate (CID 21125713) is (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate?
The canonical SMILES for (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate is CCCCCCCCCCCCCCCCCCC(O)(OP(=O)(O)O)C(C)=O.
What is the InChIKey of (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate?
The InChIKey is IMNTZVGBGDWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23,20(2)22)27-28(24,25)26/h23H,3-19H2,1-2H3,(H2,24,25,26).
What are the key properties of (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate?
(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate has a molecular weight of 422.54 g/mol, XLogP of 6.02, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 21125713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).