(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid

C30H53NO5S — CID 164508514

IUPAC(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)CCCCCCC/C=C\CCCC
InChIInChI=1S/C30H53NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)28(27-37(34,35)36)31-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9-10,12,15,17,23,25,28-29,32H,3-6,8,11,13-14,16,18-22,24,26-27H2,1-2H3,(H,31,33)(H,34,35,36)/b9-7+,12-10-,17-15+,25-23+
InChIKeyZWAUEDLUNMQGMC-DBIDROGSSA-N
MW539.82 g/mol
LogP7.23
Rot. Bonds24

About (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid

(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid (PubChem CID 164508514) has the molecular formula C30H53NO5S and a molecular weight of 539.82 g/mol. Its IUPAC name is (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid.

Molecular Properties

Compound Name(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid
PubChem CID164508514
Molecular FormulaC30H53NO5S
Molecular Weight539.82 g/mol
Exact Mass539.36
IUPAC Name(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid
SMILESCCC/C=C/CC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)CCCCCCC/C=C\CCCC
InChIInChI=1S/C30H53NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)28(27-37(34,35)36)31-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9-10,12,15,17,23,25,28-29,32H,3-6,8,11,13-14,16,18-22,24,26-27H2,1-2H3,(H,31,33)(H,34,35,36)/b9-7+,12-10-,17-15+,25-23+
InChIKeyZWAUEDLUNMQGMC-DBIDROGSSA-N
XLogP7.23
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.82
LogP ≤ 57.23
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4E,8E,12E)-3-hydroxy-2-(pentacosanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid
CID 164505280
(E,2S,3S)-3-hydroxy-2-(tetradecanoylamino)octadec-4-ene-1-sulfonic acid
CID 134715063
(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetracosa-4,8-diene-1-sulfonic acid
CID 164501156
(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid
CID 164501719
(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]heptadeca-4,8-diene-1-sulfonic acid
CID 164508951
(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]pentadec-4-ene-1-sulfonic acid
CID 164502764
(4E,8E)-3-hydroxy-2-[[(Z)-2-hydroxyhexacos-11-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid
CID 164508156
(E)-N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]icos-11-enamide
CID 134764203
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]hexatriacont-21-enamide
CID 138284819
N-[(2S,3R,4E,14E)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]dodecanamide
CID 134720796
(Z)-N-[(4E,8E,12E)-1,3-dihydroxyheptadeca-4,8,12-trien-2-yl]tetracos-11-enamide
CID 138222543
N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]heptadecanamide
CID 138118934

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid?
The IUPAC name of (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid (CID 164508514) is (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid.
What is the SMILES notation for (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid?
The canonical SMILES for (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CS(=O)(=O)O)NC(=O)CCCCCCC/C=C\CCCC.
What is the InChIKey of (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid?
The InChIKey is ZWAUEDLUNMQGMC-DBIDROGSSA-N. The full InChI is InChI=1S/C30H53NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(32)28(27-37(34,35)36)31-30(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9-10,12,15,17,23,25,28-29,32H,3-6,8,11,13-14,16,18-22,24,26-27H2,1-2H3,(H,31,33)(H,34,35,36)/b9-7+,12-10-,17-15+,25-23+.
What are the key properties of (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid?
(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid has a molecular weight of 539.82 g/mol, XLogP of 7.23, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid is sourced from PubChem (CID 164508514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).