butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid

C22H44O7S — CID 87781687

IUPACbutyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCC.O=S(=O)(O)O
InChIInChI=1S/C22H42O3.H2O4S/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2;1-5(2,3)4/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3;(H2,1,2,3,4)/b15-12-;/t21-;/m1./s1
InChIKeyJMFWGLMWDWJHPX-OSMKWQFQSA-N
MW452.65 g/mol
LogP5.69
Rot. Bonds18

About butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid

butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid (PubChem CID 87781687) has the molecular formula C22H44O7S and a molecular weight of 452.65 g/mol. Its IUPAC name is butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid.

Molecular Properties

Compound Namebutyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
PubChem CID87781687
Molecular FormulaC22H44O7S
Molecular Weight452.65 g/mol
Exact Mass452.28
IUPAC Namebutyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCC.O=S(=O)(O)O
InChIInChI=1S/C22H42O3.H2O4S/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2;1-5(2,3)4/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3;(H2,1,2,3,4)/b15-12-;/t21-;/m1./s1
InChIKeyJMFWGLMWDWJHPX-OSMKWQFQSA-N
XLogP5.69
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.69
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid 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

pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
18-[(12R)-12-hydroxyoctadec-9-enoyl]oxyoctadecanoic acid
CID 91488204
5-methylhexyl (12R)-12-hydroxyoctadec-9-enoate
CID 54483460
3-ethoxypropyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553531
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405

Frequently Asked Questions

What is the IUPAC name of butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid?
The IUPAC name of butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid (CID 87781687) is butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid.
What is the SMILES notation for butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid?
The canonical SMILES for butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCCC.O=S(=O)(O)O.
What is the InChIKey of butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid?
The InChIKey is JMFWGLMWDWJHPX-OSMKWQFQSA-N. The full InChI is InChI=1S/C22H42O3.H2O4S/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2;1-5(2,3)4/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3;(H2,1,2,3,4)/b15-12-;/t21-;/m1./s1.
What are the key properties of butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid?
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid has a molecular weight of 452.65 g/mol, XLogP of 5.69, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid is sourced from PubChem (CID 87781687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).