5-hydroxytridecan-5-yl dihydrogen phosphate

C13H29O5P — CID 141376782

IUPAC5-hydroxytridecan-5-yl dihydrogen phosphate
SMILESCCCCCCCCC(O)(CCCC)OP(=O)(O)O
InChIInChI=1S/C13H29O5P/c1-3-5-7-8-9-10-12-13(14,11-6-4-2)18-19(15,16)17/h14H,3-12H2,1-2H3,(H2,15,16,17)
InChIKeyDAQSJUPPKYARKN-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.73
Rot. Bonds12

About 5-hydroxytridecan-5-yl dihydrogen phosphate

5-hydroxytridecan-5-yl dihydrogen phosphate (PubChem CID 141376782) has the molecular formula C13H29O5P and a molecular weight of 296.34 g/mol. Its IUPAC name is 5-hydroxytridecan-5-yl dihydrogen phosphate.

Molecular Properties

Compound Name5-hydroxytridecan-5-yl dihydrogen phosphate
PubChem CID141376782
Molecular FormulaC13H29O5P
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC Name5-hydroxytridecan-5-yl dihydrogen phosphate
SMILESCCCCCCCCC(O)(CCCC)OP(=O)(O)O
InChIInChI=1S/C13H29O5P/c1-3-5-7-8-9-10-12-13(14,11-6-4-2)18-19(15,16)17/h14H,3-12H2,1-2H3,(H2,15,16,17)
InChIKeyDAQSJUPPKYARKN-UHFFFAOYSA-N
XLogP3.73
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
(3-hydroxy-2-oxohenicosan-3-yl) dihydrogen phosphate
CID 21125713
5,5-dibutylhexadecane;phosphoric acid
CID 175353536
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
(2-heptyl-2-methylnonyl) dihydrogen phosphate
CID 174137085
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
[3-chloro-4-(1-chloropropyl)undecan-4-yl] dihydrogen phosphate
CID 22718858
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
CID 23181608
3-ethyldecan-3-ylphosphonic acid
CID 20522343
3-ethylicosan-3-ylphosphonic acid
CID 146503819

Frequently Asked Questions

What is the IUPAC name of 5-hydroxytridecan-5-yl dihydrogen phosphate?
The IUPAC name of 5-hydroxytridecan-5-yl dihydrogen phosphate (CID 141376782) is 5-hydroxytridecan-5-yl dihydrogen phosphate.
What is the SMILES notation for 5-hydroxytridecan-5-yl dihydrogen phosphate?
The canonical SMILES for 5-hydroxytridecan-5-yl dihydrogen phosphate is CCCCCCCCC(O)(CCCC)OP(=O)(O)O.
What is the InChIKey of 5-hydroxytridecan-5-yl dihydrogen phosphate?
The InChIKey is DAQSJUPPKYARKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O5P/c1-3-5-7-8-9-10-12-13(14,11-6-4-2)18-19(15,16)17/h14H,3-12H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-hydroxytridecan-5-yl dihydrogen phosphate?
5-hydroxytridecan-5-yl dihydrogen phosphate has a molecular weight of 296.34 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxytridecan-5-yl dihydrogen phosphate is sourced from PubChem (CID 141376782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).