phosphono (Z,12R)-12-hydroxyoctadec-9-enoate

C18H35O6P — CID 87163413

IUPACphosphono (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C18H35O6P/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)24-25(21,22)23/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H2,21,22,23)/b12-9-/t17-/m1/s1
InChIKeyPONGLDXIZHUNBM-QJWNTBNXSA-N
MW378.45 g/mol
LogP4.63
Rot. Bonds16

About phosphono (Z,12R)-12-hydroxyoctadec-9-enoate

phosphono (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 87163413) has the molecular formula C18H35O6P and a molecular weight of 378.45 g/mol. Its IUPAC name is phosphono (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namephosphono (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID87163413
Molecular FormulaC18H35O6P
Molecular Weight378.45 g/mol
Exact Mass378.22
IUPAC Namephosphono (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C18H35O6P/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)24-25(21,22)23/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H2,21,22,23)/b12-9-/t17-/m1/s1
InChIKeyPONGLDXIZHUNBM-QJWNTBNXSA-N
XLogP4.63
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate
CID 175003773
phosphono docos-13-enoate
CID 173153244
[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438

Frequently Asked Questions

What is the IUPAC name of phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of phosphono (Z,12R)-12-hydroxyoctadec-9-enoate (CID 87163413) is phosphono (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for phosphono (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OP(=O)(O)O.
What is the InChIKey of phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is PONGLDXIZHUNBM-QJWNTBNXSA-N. The full InChI is InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)24-25(21,22)23/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H2,21,22,23)/b12-9-/t17-/m1/s1.
What are the key properties of phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
phosphono (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 378.45 g/mol, XLogP of 4.63, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 87163413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).