(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate

C21H39O7P — CID 173209111

IUPAC(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
SMILESCCCCCC=CCCCCCCCCC=CC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,16-17,20,22H,2-5,8-15,18-19H2,1H3,(H2,24,25,26)
InChIKeyNBDWVSBHUGVOIS-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.81
Rot. Bonds19

About (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate

(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate (PubChem CID 173209111) has the molecular formula C21H39O7P and a molecular weight of 434.51 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
PubChem CID173209111
Molecular FormulaC21H39O7P
Molecular Weight434.51 g/mol
Exact Mass434.24
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
SMILESCCCCCC=CCCCCCCCCC=CC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,16-17,20,22H,2-5,8-15,18-19H2,1H3,(H2,24,25,26)
InChIKeyNBDWVSBHUGVOIS-UHFFFAOYSA-N
XLogP4.81
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
CID 170896718
(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
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[2-hydroxy-3-[(Z,1S)-1-hydroxyoctadec-9-enoxy]propyl] dihydrogen phosphate
CID 58185637
[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] propanoate
CID 161370110

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate (CID 173209111) is (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate is CCCCCC=CCCCCCCCCC=CC(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate?
The InChIKey is NBDWVSBHUGVOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,16-17,20,22H,2-5,8-15,18-19H2,1H3,(H2,24,25,26).
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate?
(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate has a molecular weight of 434.51 g/mol, XLogP of 4.81, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate is sourced from PubChem (CID 173209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).