(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate

C24H47O7P — CID 138150720

IUPAC(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C24H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)30-21-23(25)22-31-32(27,28)29/h10-11,23,25H,2-9,12-22H2,1H3,(H2,27,28,29)/b11-10-
InChIKeyFEELSAATTLTEKN-KHPPLWFESA-N
MW478.61 g/mol
LogP6.21
Rot. Bonds23

About (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate

(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate (PubChem CID 138150720) has the molecular formula C24H47O7P and a molecular weight of 478.61 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
PubChem CID138150720
Molecular FormulaC24H47O7P
Molecular Weight478.61 g/mol
Exact Mass478.31
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
SMILESCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C24H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)30-21-23(25)22-31-32(27,28)29/h10-11,23,25H,2-9,12-22H2,1H3,(H2,27,28,29)/b11-10-
InChIKeyFEELSAATTLTEKN-KHPPLWFESA-N
XLogP6.21
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.21
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
[(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
3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate
CID 174207549
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate (CID 138150720) is (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate?
The InChIKey is FEELSAATTLTEKN-KHPPLWFESA-N. The full InChI is InChI=1S/C24H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(26)30-21-23(25)22-31-32(27,28)29/h10-11,23,25H,2-9,12-22H2,1H3,(H2,27,28,29)/b11-10-.
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate?
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate has a molecular weight of 478.61 g/mol, XLogP of 6.21, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate is sourced from PubChem (CID 138150720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).