[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate

C20H39O7P — CID 3247018

IUPAC[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
SMILESCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyPIVUMJCNAUHUPL-LJQANCHMSA-N
MW422.50 g/mol
LogP4.65
Rot. Bonds19

About [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate

[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate (PubChem CID 3247018) has the molecular formula C20H39O7P and a molecular weight of 422.50 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
PubChem CID3247018
Molecular FormulaC20H39O7P
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC Name[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
SMILESCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyPIVUMJCNAUHUPL-LJQANCHMSA-N
XLogP4.65
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.65
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) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
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 [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate?
The IUPAC name of [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate (CID 3247018) is [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate?
The canonical SMILES for [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate is CCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate?
The InChIKey is PIVUMJCNAUHUPL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h8-9,19,21H,2-7,10-18H2,1H3,(H2,23,24,25)/t19-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate?
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate has a molecular weight of 422.50 g/mol, XLogP of 4.65, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate is sourced from PubChem (CID 3247018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).