2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid

C22H37NO7S — CID 54007026

IUPAC2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,18,24,26H,2-8,11-17H2,1H3,(H,27,28,29)
InChIKeyKPPPEEBFUWLQHA-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.14
Rot. Bonds17

About 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid

2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid (PubChem CID 54007026) has the molecular formula C22H37NO7S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid
PubChem CID54007026
Molecular FormulaC22H37NO7S
Molecular Weight459.61 g/mol
Exact Mass459.23
IUPAC Name2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,18,24,26H,2-8,11-17H2,1H3,(H,27,28,29)
InChIKeyKPPPEEBFUWLQHA-UHFFFAOYSA-N
XLogP5.14
TPSA126.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
CID 91123132
amino (Z)-octadec-9-enoate;sulfuric acid
CID 174913688
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196
trimethylsilyl (E)-octadec-11-enoate
CID 5366419
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid?
The IUPAC name of 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid (CID 54007026) is 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid?
The canonical SMILES for 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid is CCCCCCCCC=CCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid?
The InChIKey is KPPPEEBFUWLQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,18,24,26H,2-8,11-17H2,1H3,(H,27,28,29).
What are the key properties of 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid?
2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid has a molecular weight of 459.61 g/mol, XLogP of 5.14, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54007026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).