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

C18H35CeO6P — CID 175003773

IUPACcerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OP(=O)(O)O.[Ce]
InChIInChI=1S/C18H35O6P.Ce/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
InChIKeyGZQCZDUSBKKWLL-DPMBMXLASA-N
MW518.56 g/mol
LogP4.63
Rot. Bonds16

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

cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 175003773) has the molecular formula C18H35CeO6P and a molecular weight of 518.56 g/mol. Its IUPAC name is cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namecerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID175003773
Molecular FormulaC18H35CeO6P
Molecular Weight518.56 g/mol
Exact Mass518.12
IUPAC Namecerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OP(=O)(O)O.[Ce]
InChIInChI=1S/C18H35O6P.Ce/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
InChIKeyGZQCZDUSBKKWLL-DPMBMXLASA-N
XLogP4.63
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
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'}

Analyze cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phosphono (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87163413
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 cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate (CID 175003773) is cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OP(=O)(O)O.[Ce].
What is the InChIKey of cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is GZQCZDUSBKKWLL-DPMBMXLASA-N. The full InChI is InChI=1S/C18H35O6P.Ce/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 cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate?
cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 518.56 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 cerium;phosphono (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 175003773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).