(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate

C21H41O7P — CID 5497152

IUPAC(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H41O7P/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/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-
InChIKeyWRGQSWVCFNIUNZ-KTKRTIGZSA-N
MW436.53 g/mol
LogP5.04
Rot. Bonds20

About (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate

(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate (PubChem CID 5497152) has the molecular formula C21H41O7P and a molecular weight of 436.53 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate
PubChem CID5497152
Molecular FormulaC21H41O7P
Molecular Weight436.53 g/mol
Exact Mass436.26
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C21H41O7P/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/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-
InChIKeyWRGQSWVCFNIUNZ-KTKRTIGZSA-N
XLogP5.04
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate (CID 5497152) is (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate?
The InChIKey is WRGQSWVCFNIUNZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H41O7P/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/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-.
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate?
(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-9-enoate has a molecular weight of 436.53 g/mol, XLogP of 5.04, 20 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)-octadec-9-enoate is sourced from PubChem (CID 5497152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).