(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid

C25H48O5S — CID 174242889

IUPAC(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid
SMILESCCCC/C=C\CCCCCCCCC(OC(=O)CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C25H48O5S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-25(31(27,28)29)30-24(26)22-20-18-16-10-8-6-4-2/h9,11,25H,3-8,10,12-23H2,1-2H3,(H,27,28,29)/b11-9-
InChIKeyQMNVTTMFIPRADK-LUAWRHEFSA-N
MW460.72 g/mol
LogP7.75
Rot. Bonds22

About (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid

(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid (PubChem CID 174242889) has the molecular formula C25H48O5S and a molecular weight of 460.72 g/mol. Its IUPAC name is (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid
PubChem CID174242889
Molecular FormulaC25H48O5S
Molecular Weight460.72 g/mol
Exact Mass460.32
IUPAC Name(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid
SMILESCCCC/C=C\CCCCCCCCC(OC(=O)CCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C25H48O5S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-25(31(27,28)29)30-24(26)22-20-18-16-10-8-6-4-2/h9,11,25H,3-8,10,12-23H2,1-2H3,(H,27,28,29)/b11-9-
InChIKeyQMNVTTMFIPRADK-LUAWRHEFSA-N
XLogP7.75
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.72
LogP ≤ 57.75
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1-dodecanoyloxyhexane-1-sulfonic acid;hydride
CID 174412576
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
14-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134774364
10-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134744091
11-[(Z)-tetradec-9-enoyl]oxyheptadecanoic acid
CID 134786018
7-[(Z)-pentadec-10-enoyl]oxydocosanoic acid
CID 134770676
9-[(Z)-tetradec-9-enoyl]oxypentadecanoic acid
CID 134726051
9-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
CID 138273835

Frequently Asked Questions

What is the IUPAC name of (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid?
The IUPAC name of (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid (CID 174242889) is (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid?
The canonical SMILES for (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid is CCCC/C=C\CCCCCCCCC(OC(=O)CCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid?
The InChIKey is QMNVTTMFIPRADK-LUAWRHEFSA-N. The full InChI is InChI=1S/C25H48O5S/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-25(31(27,28)29)30-24(26)22-20-18-16-10-8-6-4-2/h9,11,25H,3-8,10,12-23H2,1-2H3,(H,27,28,29)/b11-9-.
What are the key properties of (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid?
(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid has a molecular weight of 460.72 g/mol, XLogP of 7.75, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid is sourced from PubChem (CID 174242889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).