S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate

C23H38O3S — CID 90797509

IUPACS-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)SC(CO)CO
InChIInChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3
InChIKeyFUPPZPCZQZGIBJ-UHFFFAOYSA-N
MW394.62 g/mol
LogP5.75
Rot. Bonds17

About S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate

S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate (PubChem CID 90797509) has the molecular formula C23H38O3S and a molecular weight of 394.62 g/mol. Its IUPAC name is S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate.

Molecular Properties

Compound NameS-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate
PubChem CID90797509
Molecular FormulaC23H38O3S
Molecular Weight394.62 g/mol
Exact Mass394.25
IUPAC NameS-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(=O)SC(CO)CO
InChIInChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3
InChIKeyFUPPZPCZQZGIBJ-UHFFFAOYSA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 55.75
H-Bond Donors ≤ 52
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

hydrogen peroxide;icosa-5,8,11,14-tetraenoic acid
CID 173088002
(5Z,8E,11E,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 122652036
(5Z,8Z,11Z,14Z)-(1113C)icosa-5,8,11,14-tetraenoic acid
CID 101342439
hydrogen peroxide;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 87473865
(5E,8E,14E)-icosa-5,8,14-trienoic acid
CID 6439516
octadeca-5,8,12-trienoic acid
CID 173410931
butanedioic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 161044709
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
(4E,9Z,12E)-octadeca-4,9,12-trienoic acid
CID 125183201
CID 87290377
CID 87290377
3-hydroxy-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 5283390

Frequently Asked Questions

What is the IUPAC name of S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate?
The IUPAC name of S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate (CID 90797509) is S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate.
What is the SMILES notation for S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate?
The canonical SMILES for S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)SC(CO)CO.
What is the InChIKey of S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate?
The InChIKey is FUPPZPCZQZGIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3.
What are the key properties of S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate?
S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate has a molecular weight of 394.62 g/mol, XLogP of 5.75, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenethioate is sourced from PubChem (CID 90797509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).