(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate

C12H23O8P — CID 89255870

IUPAC(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate
SMILESCCCCCCC(C=O)C(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C12H23O8P/c1-2-3-4-5-6-10(7-13)12(15)19-8-11(14)9-20-21(16,17)18/h7,10-11,14H,2-6,8-9H2,1H3,(H2,16,17,18)
InChIKeyIUAVPCWFPZRYCP-UHFFFAOYSA-N
MW326.28 g/mol
LogP0.79
Rot. Bonds12

About (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate

(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate (PubChem CID 89255870) has the molecular formula C12H23O8P and a molecular weight of 326.28 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate
PubChem CID89255870
Molecular FormulaC12H23O8P
Molecular Weight326.28 g/mol
Exact Mass326.11
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate
SMILESCCCCCCC(C=O)C(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C12H23O8P/c1-2-3-4-5-6-10(7-13)12(15)19-8-11(14)9-20-21(16,17)18/h7,10-11,14H,2-6,8-9H2,1H3,(H2,16,17,18)
InChIKeyIUAVPCWFPZRYCP-UHFFFAOYSA-N
XLogP0.79
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxy-3-phosphonooxypropyl] (Z)-5-methylundec-3-enoate
CID 126502331
2,3-dihydroxypropyl dihydrogen phosphate;pentadecane-1,2-diol
CID 88646758
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
2-aminoethanol;(2-hydroxy-3-phosphonooxypropyl) 2-[(Z)-hexadec-7-enyl]-3-oxoicosanoate
CID 174647227
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
(2-hydroxy-3-phosphonooxypropyl) 10-methyldodecanoate
CID 131821852

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate (CID 89255870) is (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate is CCCCCCC(C=O)C(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate?
The InChIKey is IUAVPCWFPZRYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O8P/c1-2-3-4-5-6-10(7-13)12(15)19-8-11(14)9-20-21(16,17)18/h7,10-11,14H,2-6,8-9H2,1H3,(H2,16,17,18).
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate?
(2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate has a molecular weight of 326.28 g/mol, XLogP of 0.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) 2-formyloctanoate is sourced from PubChem (CID 89255870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).