butyl (Z)-2-sulfooxyoctadec-9-enoate

C22H42O6S — CID 20838603

IUPACbutyl (Z)-2-sulfooxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(OS(=O)(=O)O)C(=O)OCCCC
InChIInChI=1S/C22H42O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28-29(24,25)26)22(23)27-20-6-4-2/h12-13,21H,3-11,14-20H2,1-2H3,(H,24,25,26)/b13-12-
InChIKeyQRPPTXRAVGJJPW-SEYXRHQNSA-N
MW434.64 g/mol
LogP6.17
Rot. Bonds20

About butyl (Z)-2-sulfooxyoctadec-9-enoate

butyl (Z)-2-sulfooxyoctadec-9-enoate (PubChem CID 20838603) has the molecular formula C22H42O6S and a molecular weight of 434.64 g/mol. Its IUPAC name is butyl (Z)-2-sulfooxyoctadec-9-enoate.

Molecular Properties

Compound Namebutyl (Z)-2-sulfooxyoctadec-9-enoate
PubChem CID20838603
Molecular FormulaC22H42O6S
Molecular Weight434.64 g/mol
Exact Mass434.27
IUPAC Namebutyl (Z)-2-sulfooxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(OS(=O)(=O)O)C(=O)OCCCC
InChIInChI=1S/C22H42O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28-29(24,25)26)22(23)27-20-6-4-2/h12-13,21H,3-11,14-20H2,1-2H3,(H,24,25,26)/b13-12-
InChIKeyQRPPTXRAVGJJPW-SEYXRHQNSA-N
XLogP6.17
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
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)-2-sulfooxyoctadec-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

tetradec-1-enyl 2-sulfooxyhexanoate
CID 54175136
1-octadec-9-enoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 57317212
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
4-oxo-3-sulfooxy-4-tetradecoxybutanoic acid
CID 18955058
octadecyl 2-sulfooxypropanoate
CID 18954974
octyl (2R)-2-sulfooxypropanoate
CID 129387074
octyl 2,6-bis(methylsulfonyloxy)hexanoate
CID 22111669
[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
CID 87759084
CID 158735342
CID 158735342
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
CID 87781687
lithium 1-[(Z)-octadec-9-enoxy]-1-oxopropan-2-olate
CID 23672264

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-2-sulfooxyoctadec-9-enoate?
The IUPAC name of butyl (Z)-2-sulfooxyoctadec-9-enoate (CID 20838603) is butyl (Z)-2-sulfooxyoctadec-9-enoate.
What is the SMILES notation for butyl (Z)-2-sulfooxyoctadec-9-enoate?
The canonical SMILES for butyl (Z)-2-sulfooxyoctadec-9-enoate is CCCCCCCC/C=C\CCCCCCC(OS(=O)(=O)O)C(=O)OCCCC.
What is the InChIKey of butyl (Z)-2-sulfooxyoctadec-9-enoate?
The InChIKey is QRPPTXRAVGJJPW-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H42O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28-29(24,25)26)22(23)27-20-6-4-2/h12-13,21H,3-11,14-20H2,1-2H3,(H,24,25,26)/b13-12-.
What are the key properties of butyl (Z)-2-sulfooxyoctadec-9-enoate?
butyl (Z)-2-sulfooxyoctadec-9-enoate has a molecular weight of 434.64 g/mol, XLogP of 6.17, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2-sulfooxyoctadec-9-enoate is sourced from PubChem (CID 20838603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).