methyl 5-phosphonooxypentanoate

C6H13O6P — CID 138740971

IUPACmethyl 5-phosphonooxypentanoate
SMILESCOC(=O)CCCCOP(=O)(O)O
InChIInChI=1S/C6H13O6P/c1-11-6(7)4-2-3-5-12-13(8,9)10/h2-5H2,1H3,(H2,8,9,10)
InChIKeyGFEFOYCEEKYSLA-UHFFFAOYSA-N
MW212.14 g/mol
LogP0.44
Rot. Bonds6

About methyl 5-phosphonooxypentanoate

methyl 5-phosphonooxypentanoate (PubChem CID 138740971) has the molecular formula C6H13O6P and a molecular weight of 212.14 g/mol. Its IUPAC name is methyl 5-phosphonooxypentanoate.

Molecular Properties

Compound Namemethyl 5-phosphonooxypentanoate
PubChem CID138740971
Molecular FormulaC6H13O6P
Molecular Weight212.14 g/mol
Exact Mass212.04
IUPAC Namemethyl 5-phosphonooxypentanoate
SMILESCOC(=O)CCCCOP(=O)(O)O
InChIInChI=1S/C6H13O6P/c1-11-6(7)4-2-3-5-12-13(8,9)10/h2-5H2,1H3,(H2,8,9,10)
InChIKeyGFEFOYCEEKYSLA-UHFFFAOYSA-N
XLogP0.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

dimethyl hexanedioate;stannane
CID 173290076
methyl 2-methylidene-6-phosphonooxyhexanoate
CID 58340254
4-phosphonooxybutyl tetradecanoate
CID 15175669
35-phosphonooxypentatriacontanoic acid
CID 87686848
24-phosphonooxytetracosanoic acid
CID 87680802
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
CID 87681307

Frequently Asked Questions

What is the IUPAC name of methyl 5-phosphonooxypentanoate?
The IUPAC name of methyl 5-phosphonooxypentanoate (CID 138740971) is methyl 5-phosphonooxypentanoate.
What is the SMILES notation for methyl 5-phosphonooxypentanoate?
The canonical SMILES for methyl 5-phosphonooxypentanoate is COC(=O)CCCCOP(=O)(O)O.
What is the InChIKey of methyl 5-phosphonooxypentanoate?
The InChIKey is GFEFOYCEEKYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6P/c1-11-6(7)4-2-3-5-12-13(8,9)10/h2-5H2,1H3,(H2,8,9,10).
What are the key properties of methyl 5-phosphonooxypentanoate?
methyl 5-phosphonooxypentanoate has a molecular weight of 212.14 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phosphonooxypentanoate is sourced from PubChem (CID 138740971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).