(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate

C21H35O7P — CID 139996737

IUPAC(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H35O7P/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/h10-17,20,22H,2-9,18-19H2,1H3,(H2,24,25,26)/b11-10+,13-12+,15-14+,17-16+
InChIKeyGPGOUPWFRORIFB-SSVNFBSYSA-N
MW430.48 g/mol
LogP4.37
Rot. Bonds17

About (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate

(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate (PubChem CID 139996737) has the molecular formula C21H35O7P and a molecular weight of 430.48 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
PubChem CID139996737
Molecular FormulaC21H35O7P
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H35O7P/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/h10-17,20,22H,2-9,18-19H2,1H3,(H2,24,25,26)/b11-10+,13-12+,15-14+,17-16+
InChIKeyGPGOUPWFRORIFB-SSVNFBSYSA-N
XLogP4.37
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-phosphonooxypropyl) octadeca-2,12-dienoate
CID 173209111
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
CID 71327547
[(2R)-2-hydroxy-3-[(6E,8Z)-icosa-2,4,6,8-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175960903
[(2R)-1-hexadeca-2,4-dienoyloxy-3-phosphonooxypropan-2-yl] hexadecanoate
CID 87224295
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (2E,4E)-octadeca-2,4-dienoate
CID 134765087
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate (CID 139996737) is (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate?
The InChIKey is GPGOUPWFRORIFB-SSVNFBSYSA-N. The full InChI is InChI=1S/C21H35O7P/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/h10-17,20,22H,2-9,18-19H2,1H3,(H2,24,25,26)/b11-10+,13-12+,15-14+,17-16+.
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate?
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate has a molecular weight of 430.48 g/mol, XLogP of 4.37, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 139996737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).